3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid

C16H16N4O2 — CID 82197319

IUPAC3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
SMILESN#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CCCCC1
InChIInChI=1S/C16H16N4O2/c17-10-14-15(11-5-2-1-3-6-11)20(19-18-14)13-8-4-7-12(9-13)16(21)22/h4,7-9,11H,1-3,5-6H2,(H,21,22)
InChIKeyRSTBTKCIRNBKHW-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.88
Rot. Bonds3

About 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid

3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid (PubChem CID 82197319) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
PubChem CID82197319
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
SMILESN#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CCCCC1
InChIInChI=1S/C16H16N4O2/c17-10-14-15(11-5-2-1-3-6-11)20(19-18-14)13-8-4-7-12(9-13)16(21)22/h4,7-9,11H,1-3,5-6H2,(H,21,22)
InChIKeyRSTBTKCIRNBKHW-UHFFFAOYSA-N
XLogP2.88
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
1-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
3-(4,5,6,7-tetrahydrobenzotriazol-1-yl)benzoic acid
CID 82222664
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
5-[5-cyclobutyl-4-(hydroxymethyl)triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 94935925
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid (CID 82197319) is 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid is N#Cc1nnn(-c2cccc(C(=O)O)c2)c1C1CCCCC1.
What is the InChIKey of 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid?
The InChIKey is RSTBTKCIRNBKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-10-14-15(11-5-2-1-3-6-11)20(19-18-14)13-8-4-7-12(9-13)16(21)22/h4,7-9,11H,1-3,5-6H2,(H,21,22).
What are the key properties of 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid?
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).