2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid

C28H36N4O2 — CID 19976653

IUPAC2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C28H36N4O2/c1-2-3-5-14-27-30-26(18-15-21-10-6-4-7-11-21)31-32(27)20-23-17-16-22(19-29-23)24-12-8-9-13-25(24)28(33)34/h8-9,12-13,16-17,19,21H,2-7,10-11,14-15,18,20H2,1H3,(H,33,34)
InChIKeyFUXZRASYGVENAB-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.33
Rot. Bonds11

About 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid

2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid (PubChem CID 19976653) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
PubChem CID19976653
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
SMILESCCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C28H36N4O2/c1-2-3-5-14-27-30-26(18-15-21-10-6-4-7-11-21)31-32(27)20-23-17-16-22(19-29-23)24-12-8-9-13-25(24)28(33)34/h8-9,12-13,16-17,19,21H,2-7,10-11,14-15,18,20H2,1H3,(H,33,34)
InChIKeyFUXZRASYGVENAB-UHFFFAOYSA-N
XLogP6.33
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-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-[6-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976768
3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 139879072
2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701399
4-[4-[[5-butyl-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 19976242
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700714
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
2-[5-[(5-butyl-3-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976191
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-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976708
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid (CID 19976653) is 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid is CCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is FUXZRASYGVENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-2-3-5-14-27-30-26(18-15-21-10-6-4-7-11-21)31-32(27)20-23-17-16-22(19-29-23)24-12-8-9-13-25(24)28(33)34/h8-9,12-13,16-17,19,21H,2-7,10-11,14-15,18,20H2,1H3,(H,33,34).
What are the key properties of 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 19976653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).