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

C25H31N3O2 — CID 19750612

IUPAC2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O2/c1-17(2)13-14-28-24(26-23(27-28)15-18(3)4)16-19-9-11-20(12-10-19)21-7-5-6-8-22(21)25(29)30/h5-12,17-18H,13-16H2,1-4H3,(H,29,30)
InChIKeyJRDIRLAVDMWEEK-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.48
Rot. Bonds9

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

2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750612) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750612
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H31N3O2/c1-17(2)13-14-28-24(26-23(27-28)15-18(3)4)16-19-9-11-20(12-10-19)21-7-5-6-8-22(21)25(29)30/h5-12,17-18H,13-16H2,1-4H3,(H,29,30)
InChIKeyJRDIRLAVDMWEEK-UHFFFAOYSA-N
XLogP5.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750179
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[6-[[2-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]-3-pyridinyl]benzoic acid
CID 18701045
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
2-[5-[(5-benzyl-2-butyl-1,2,4-triazol-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 18701097
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750612) is 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CC(C)CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is JRDIRLAVDMWEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(2)13-14-28-24(26-23(27-28)15-18(3)4)16-19-9-11-20(12-10-19)21-7-5-6-8-22(21)25(29)30/h5-12,17-18H,13-16H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).