4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C18H22N4O3 — CID 120674668

IUPAC4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/c1-12(16-11-22(21-20-16)15-5-3-2-4-6-15)19-17(23)13-7-9-14(10-8-13)18(24)25/h2-6,11-14H,7-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyRLOFAINNMZVOIT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.34
Rot. Bonds5

About 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674668) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674668
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/c1-12(16-11-22(21-20-16)15-5-3-2-4-6-15)19-17(23)13-7-9-14(10-8-13)18(24)25/h2-6,11-14H,7-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyRLOFAINNMZVOIT-UHFFFAOYSA-N
XLogP2.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-phenyltriazol-4-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119345694
N-[1-(1-phenyltriazol-4-yl)ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119822429
N-[1-(1-phenyltriazol-4-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822395
(2S)-2-amino-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide
CID 119822438
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704
N-[1-(1-phenyltriazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 71917956
3-amino-N-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]pyrazine-2-carboxamide
CID 97089427
2-amino-2-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119822435
4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230187
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119940587
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120674668) is 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RLOFAINNMZVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(16-11-22(21-20-16)15-5-3-2-4-6-15)19-17(23)13-7-9-14(10-8-13)18(24)25/h2-6,11-14H,7-10H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).