2-propyl-1,2,4-triazole-3-carboxylic acid

C6H9N3O2 — CID 89474935

IUPAC2-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCn1ncnc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-2-3-9-5(6(10)11)7-4-8-9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyNSUCHDVRWFQWSU-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.39
Rot. Bonds3

About 2-propyl-1,2,4-triazole-3-carboxylic acid

2-propyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 89474935) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-propyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1,2,4-triazole-3-carboxylic acid
PubChem CID89474935
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-propyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCn1ncnc1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-2-3-9-5(6(10)11)7-4-8-9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyNSUCHDVRWFQWSU-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-propyl-1,2,4-triazole-3-carboxylic 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

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-propyl-1,2,4-triazole-3-carboxylic acid (CID 89474935) is 2-propyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-propyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-propyl-1,2,4-triazole-3-carboxylic acid is CCCn1ncnc1C(=O)O.
What is the InChIKey of 2-propyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NSUCHDVRWFQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-3-9-5(6(10)11)7-4-8-9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-propyl-1,2,4-triazole-3-carboxylic acid?
2-propyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 89474935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).