1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid

C17H20N4O3 — CID 120538696

IUPAC1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O3/c22-15(19-17(16(23)24)10-6-1-2-7-11-17)14-18-12-21(20-14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,19,22)(H,23,24)
InChIKeyUTAWVSLMUHVVFN-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.17
Rot. Bonds4

About 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 120538696) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID120538696
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H20N4O3/c22-15(19-17(16(23)24)10-6-1-2-7-11-17)14-18-12-21(20-14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,19,22)(H,23,24)
InChIKeyUTAWVSLMUHVVFN-UHFFFAOYSA-N
XLogP2.17
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42880791
1-[(5-carbamoyl-1-phenylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119128240
1-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43351150
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
1-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538733
cis-(1R,3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677931
1-(imidazo[1,2-a]pyridine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 119114103
1-(quinoline-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712404
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
1-(quinoline-4-carbonylamino)cyclopentane-1-carboxylic acid
CID 112726709
N-(4-acetylphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 2984874
1-[(1-ethylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43638907

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 120538696) is 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1ncn(-c2ccccc2)n1.
What is the InChIKey of 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is UTAWVSLMUHVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15(19-17(16(23)24)10-6-1-2-7-11-17)14-18-12-21(20-14)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2,(H,19,22)(H,23,24).
What are the key properties of 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).