(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid

C6H7N3O2 — CID 23528312

IUPAC(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
SMILESCc1nc(/C=C/C(=O)O)n[nH]1
InChIInChI=1S/C6H7N3O2/c1-4-7-5(9-8-4)2-3-6(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)/b3-2+
InChIKeyKPZQYHKMPZSUJN-NSCUHMNNSA-N
MW153.14 g/mol
LogP0.21
Rot. Bonds2

About (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid

(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid (PubChem CID 23528312) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
PubChem CID23528312
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
SMILESCc1nc(/C=C/C(=O)O)n[nH]1
InChIInChI=1S/C6H7N3O2/c1-4-7-5(9-8-4)2-3-6(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)/b3-2+
InChIKeyKPZQYHKMPZSUJN-NSCUHMNNSA-N
XLogP0.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 25219334
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135468171
2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 18739550
3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
CID 175084859
(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
CID 116895519
sodium;hydride;(E)-3-(2-methyl-1H-imidazol-5-yl)prop-2-enoic acid
CID 173223140
3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid
CID 169460241
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-[4-(dimethylamino)-6-(hydroxymethyl)pyrimidin-2-yl]prop-2-enoic acid
CID 67366446
(E)-3-(4-methyl-1,3-oxazol-2-yl)prop-2-enoic acid
CID 75444248
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 743193

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid (CID 23528312) is (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid is Cc1nc(/C=C/C(=O)O)n[nH]1.
What is the InChIKey of (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid?
The InChIKey is KPZQYHKMPZSUJN-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H7N3O2/c1-4-7-5(9-8-4)2-3-6(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)/b3-2+.
What are the key properties of (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid?
(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid has a molecular weight of 153.14 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 23528312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).