2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

C24H27N3O2 — CID 19750709

IUPAC2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C24H27N3O2/c1-2-22-25-23(27(26-22)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24(28)29/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,28,29)
InChIKeyRIRGPDRIIDUYAP-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.30
Rot. Bonds6

About 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19750709) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID19750709
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C2CCCCC2)n1
InChIInChI=1S/C24H27N3O2/c1-2-22-25-23(27(26-22)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24(28)29/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,28,29)
InChIKeyRIRGPDRIIDUYAP-UHFFFAOYSA-N
XLogP5.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-cyclohexyl-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749828
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563111
1-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19749794
2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91427399
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[1-cyclohexyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19750466
2-[4-[[2-butan-2-yl-5-(3-cyclohexyl-1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749750

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid (CID 19750709) is 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is CCc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(C2CCCCC2)n1.
What is the InChIKey of 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is RIRGPDRIIDUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-2-22-25-23(27(26-22)19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)24(28)29/h6-7,10-15,19H,2-5,8-9,16H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 389.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).