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

C29H37N3O2 — CID 19750490

IUPAC2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H37N3O2/c1-2-3-4-10-19-32-28(30-27(31-32)20-22-11-6-5-7-12-22)21-23-15-17-24(18-16-23)25-13-8-9-14-26(25)29(33)34/h8-9,13-18,22H,2-7,10-12,19-21H2,1H3,(H,33,34)
InChIKeyFIBHZLPMOUKWOQ-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.94
Rot. Bonds11

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

2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750490) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750490
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H37N3O2/c1-2-3-4-10-19-32-28(30-27(31-32)20-22-11-6-5-7-12-22)21-23-15-17-24(18-16-23)25-13-8-9-14-26(25)29(33)34/h8-9,13-18,22H,2-7,10-12,19-21H2,1H3,(H,33,34)
InChIKeyFIBHZLPMOUKWOQ-UHFFFAOYSA-N
XLogP6.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.94
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-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701399
2-[5-[[2-butyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700714
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700766
2-[4-[[2-[(E)-but-2-enyl]-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750683
3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 15292566
2-[4-[(2-cyclohexyl-5-ethyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750709
2-[5-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701116
5-[2-[4-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750491
2-[6-[(2-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701245
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-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750490) is 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is FIBHZLPMOUKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-2-3-4-10-19-32-28(30-27(31-32)20-22-11-6-5-7-12-22)21-23-15-17-24(18-16-23)25-13-8-9-14-26(25)29(33)34/h8-9,13-18,22H,2-7,10-12,19-21H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 459.63 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).