4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C16H18N4O3 — CID 119230187

IUPAC4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H18N4O3/c21-15(17-12-8-6-11(7-9-12)16(22)23)14-10-20(19-18-14)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,17,21)(H,22,23)
InChIKeySJTCUAXNWHTKQK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.64
Rot. Bonds4

About 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230187) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID119230187
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H18N4O3/c21-15(17-12-8-6-11(7-9-12)16(22)23)14-10-20(19-18-14)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,17,21)(H,22,23)
InChIKeySJTCUAXNWHTKQK-UHFFFAOYSA-N
XLogP1.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674914
1-phenyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119425815
N-[(1R,2R)-2-hydroxycyclohexyl]-1-phenyltriazole-4-carboxamide
CID 104927751
4-[2-(1-phenyltriazol-4-yl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024393
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68514420
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
N-(1-oxaspiro[4.5]decan-3-yl)-1-phenyltriazole-4-carboxamide
CID 56901358
4-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229795
N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-phenyltriazole-4-carboxamide
CID 72849809
1-(3-methylphenyl)-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119387980
cis-(1R,3S)-3-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120677931
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 119230187) is 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SJTCUAXNWHTKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15(17-12-8-6-11(7-9-12)16(22)23)14-10-20(19-18-14)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,17,21)(H,22,23).
What are the key properties of 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).