1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid

C16H18N4O3 — CID 119176697

IUPAC1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCCC2)ccc1-n1cncn1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(4-5-13(11)20-10-17-9-18-20)14(21)19-16(15(22)23)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,21)(H,22,23)
InChIKeyPYJCGYSKNAZNLU-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.70
Rot. Bonds4

About 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid

1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 119176697) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID119176697
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)NC2(C(=O)O)CCCC2)ccc1-n1cncn1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(4-5-13(11)20-10-17-9-18-20)14(21)19-16(15(22)23)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,21)(H,22,23)
InChIKeyPYJCGYSKNAZNLU-UHFFFAOYSA-N
XLogP1.70
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
4-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]oxane-4-carboxylic acid
CID 122109146
(2R)-4-methyl-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 119364166
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71991149
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119459662
N-(2-amino-1-cyclohexylethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119592179
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
3-methyl-N-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 136566196
3-methyl-N-(2-methylpiperidin-4-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 120601161
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 111481565

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid (CID 119176697) is 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid is Cc1cc(C(=O)NC2(C(=O)O)CCCC2)ccc1-n1cncn1.
What is the InChIKey of 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PYJCGYSKNAZNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-8-12(4-5-13(11)20-10-17-9-18-20)14(21)19-16(15(22)23)6-2-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid?
1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 119176697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).