4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

C18H22N4O3 — CID 120672318

IUPAC4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(13-6-8-16(9-7-13)22-11-19-10-20-22)21-17(23)14-2-4-15(5-3-14)18(24)25/h6-12,14-15H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyIHBIXCHJCACGPP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.34
Rot. Bonds5

About 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672318) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672318
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H22N4O3/c1-12(13-6-8-16(9-7-13)22-11-19-10-20-22)21-17(23)14-2-4-15(5-3-14)18(24)25/h6-12,14-15H,2-5H2,1H3,(H,21,23)(H,24,25)
InChIKeyIHBIXCHJCACGPP-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-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
CID 40881117
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
(3S)-1-N-phenyl-3-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1,3-dicarboxamide
CID 40811999
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119271876
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
1-(4-ethylphenyl)-5-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 43030681
(2R)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37007761
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672318) is 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)CC1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IHBIXCHJCACGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(13-6-8-16(9-7-13)22-11-19-10-20-22)21-17(23)14-2-4-15(5-3-14)18(24)25/h6-12,14-15H,2-5H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]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-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).