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

C25H31N3O2 — CID 19749765

IUPAC2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O2/c1-4-5-8-15-28-24(26-23(27-28)16-18(2)3)17-19-11-13-20(14-12-19)21-9-6-7-10-22(21)25(29)30/h6-7,9-14,18H,4-5,8,15-17H2,1-3H3,(H,29,30)
InChIKeyFYBSMWIWQWUWTA-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.62
Rot. Bonds10

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

2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19749765) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19749765
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O2/c1-4-5-8-15-28-24(26-23(27-28)16-18(2)3)17-19-11-13-20(14-12-19)21-9-6-7-10-22(21)25(29)30/h6-7,9-14,18H,4-5,8,15-17H2,1-3H3,(H,29,30)
InChIKeyFYBSMWIWQWUWTA-UHFFFAOYSA-N
XLogP5.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]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-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750179
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[5-[(2,5-dibutyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18700537
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
4-[4-[(5-butyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19749765) is 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCCCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is FYBSMWIWQWUWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-5-8-15-28-24(26-23(27-28)16-18(2)3)17-19-11-13-20(14-12-19)21-9-6-7-10-22(21)25(29)30/h6-7,9-14,18H,4-5,8,15-17H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19749765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).