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

C15H17N3O2 — CID 117431069

IUPAC1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-n3ccnn3)cc2)CCCCC1
InChIInChI=1S/C15H17N3O2/c19-14(20)15(8-2-1-3-9-15)12-4-6-13(7-5-12)18-11-10-16-17-18/h4-7,10-11H,1-3,8-9H2,(H,19,20)
InChIKeyPBJWMXIHNHRPAR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.55
Rot. Bonds3

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

1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117431069) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117431069
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-n3ccnn3)cc2)CCCCC1
InChIInChI=1S/C15H17N3O2/c19-14(20)15(8-2-1-3-9-15)12-4-6-13(7-5-12)18-11-10-16-17-18/h4-7,10-11H,1-3,8-9H2,(H,19,20)
InChIKeyPBJWMXIHNHRPAR-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-imidazol-1-ylphenyl)cyclopentane-1-carboxylic acid
CID 117394133
1-[[[4-(triazol-1-yl)phenyl]methylamino]methyl]cyclobutane-1-carboxylic acid
CID 167987248
1-(4-piperidin-1-ylphenyl)cyclopropane-1-carboxylic acid
CID 112558554
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
1-[4-[4-(triazol-1-yl)benzoyl]-1,4-diazaspiro[5.5]undecan-1-yl]ethanone
CID 166191683
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 112557964
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
1-[4-(piperidin-1-ylmethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117485692
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-[4-(2-methyltriazol-4-yl)phenyl]cyclopentane-1-carboxylic acid
CID 167794406
1-[4-(triazol-1-yl)phenyl]prop-2-yn-1-one
CID 141083827

Frequently Asked Questions

What is the IUPAC name of 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid (CID 117431069) is 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2ccc(-n3ccnn3)cc2)CCCCC1.
What is the InChIKey of 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is PBJWMXIHNHRPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-14(20)15(8-2-1-3-9-15)12-4-6-13(7-5-12)18-11-10-16-17-18/h4-7,10-11H,1-3,8-9H2,(H,19,20).
What are the key properties of 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(triazol-1-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117431069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).