Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate

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CAS
936940-52-2
Size
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Purity
96%
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Catalog Number

ACM936940522

Product Name

Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate

Structure

Structure

CAS

936940-52-2

Category

Heterocyclic Organic Compound

Synonyms

AG-H-82820, 936940-52-2, ETHYL [5-(1-AMINOETHYL)-4H-1,2,4-TRIAZOL-3-YL]ACETATE, ETHYL 2-(5-(1-AMINOETHYL)-4H-1,2,4-TRIAZOL-3-YL)ACETATE, Ambcb4004166, CTK5H2827, AKOS006331921, AK-40588, S14-1905, I14-13231

IUPAC Name

ethyl 2-[3-(1-aminoethyl)-1H-1,2,4-triazol-5-yl]acetate

Molecular Weight

198.23

Molecular Formula

C₈H₁₄N₄O₂

Canonical SMILES

CCOC(=O)CC1=NC(=NN1)C(C)N

InChI Key

MDFNPBRKOMUZBQ-UHFFFAOYSA-N

Boiling Point

382.5ºC at 760 mmHg

Flash Point

185.1ºC

Density

1.233g/cm³

Exact Mass

198.11200

H-Bond Acceptor

5

H-Bond Donor

2

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The molecular formula is C8H14N4O2.

What is the molecular weight of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The molecular weight is 198.22 g/mol.

What is the IUPAC name of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The IUPAC name is ethyl 2-[3-(1-aminoethyl)-1H-1,2,4-triazol-5-yl]acetate.

What is the InChIKey of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The InChIKey is MDFNPBRKOMUZBQ-UHFFFAOYSA-N.

What is the canonical SMILES for Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The canonical SMILES is CCOC(=O)CC1=NC(=NN1)C(C)N.

What is the XLogP3-AA value of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The XLogP3-AA value is -0.5.

How many hydrogen bond donor counts are present in Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

There are 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts are present in Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

There are 5 hydrogen bond acceptor counts.

What is the topological polar surface area of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?

The topological polar surface area is 93.9 Å².

Is the compound canonicalized?

Yes, the compound is canonicalized.

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