2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

C27H34N4O2 — CID 18700714

IUPAC2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H34N4O2/c1-2-3-17-31-26(29-25(30-31)16-14-20-9-5-4-6-10-20)18-21-13-15-24(28-19-21)22-11-7-8-12-23(22)27(32)33/h7-8,11-13,15,19-20H,2-6,9-10,14,16-18H2,1H3,(H,32,33)
InChIKeyRICNVNPREORSIB-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.94
Rot. Bonds10

About 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 18700714) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID18700714
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C27H34N4O2/c1-2-3-17-31-26(29-25(30-31)16-14-20-9-5-4-6-10-20)18-21-13-15-24(28-19-21)22-11-7-8-12-23(22)27(32)33/h7-8,11-13,15,19-20H,2-6,9-10,14,16-18H2,1H3,(H,32,33)
InChIKeyRICNVNPREORSIB-UHFFFAOYSA-N
XLogP5.94
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701399
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701227
2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976653
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701432
2-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 18701354
2-[5-[[5-(1,1-dimethoxypropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700882
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 18700714) is 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is CCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is RICNVNPREORSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-3-17-31-26(29-25(30-31)16-14-20-9-5-4-6-10-20)18-21-13-15-24(28-19-21)22-11-7-8-12-23(22)27(32)33/h7-8,11-13,15,19-20H,2-6,9-10,14,16-18H2,1H3,(H,32,33).
What are the key properties of 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 446.60 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18700714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).