4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid

C13H13ClN4O3 — CID 71075026

IUPAC4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cn[nH]n1
InChIInChI=1S/C13H13ClN4O3/c14-10-4-2-1-3-8(10)5-9(6-12(19)20)16-13(21)11-7-15-18-17-11/h1-4,7,9H,5-6H2,(H,16,21)(H,19,20)(H,15,17,18)
InChIKeyVTVYXSNWYIOQKJ-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.27
Rot. Bonds6

About 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid

4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid (PubChem CID 71075026) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
PubChem CID71075026
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cn[nH]n1
InChIInChI=1S/C13H13ClN4O3/c14-10-4-2-1-3-8(10)5-9(6-12(19)20)16-13(21)11-7-15-18-17-11/h1-4,7,9H,5-6H2,(H,16,21)(H,19,20)(H,15,17,18)
InChIKeyVTVYXSNWYIOQKJ-UHFFFAOYSA-N
XLogP1.27
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic 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

4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 71074694
1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 71074296
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
CID 71073851
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 78001960
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
4-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 53262593
6-chloro-N-[1-(2-chlorophenyl)propan-2-yl]pyridazine-3-carboxamide
CID 61040940
(4R)-5-[[2-oxo-3-(4-phenylphenyl)propyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252263
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2H-triazole-4-carboxamide
CID 51595080

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid?
The IUPAC name of 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid (CID 71075026) is 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid is O=C(O)CC(Cc1ccccc1Cl)NC(=O)c1cn[nH]n1.
What is the InChIKey of 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid?
The InChIKey is VTVYXSNWYIOQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-10-4-2-1-3-8(10)5-9(6-12(19)20)16-13(21)11-7-15-18-17-11/h1-4,7,9H,5-6H2,(H,16,21)(H,19,20)(H,15,17,18).
What are the key properties of 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid?
4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid has a molecular weight of 308.73 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 71075026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).