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

C24H25N3O2 — CID 19750179

IUPAC2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC#CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O2/c1-4-5-14-27-23(25-22(26-27)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24(28)29/h6-13,17H,14-16H2,1-3H3,(H,28,29)
InChIKeyMDSBETMWKROLGE-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.46
Rot. Bonds7

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

2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750179) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750179
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC#CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O2/c1-4-5-14-27-23(25-22(26-27)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24(28)29/h6-13,17H,14-16H2,1-3H3,(H,28,29)
InChIKeyMDSBETMWKROLGE-UHFFFAOYSA-N
XLogP4.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750480
2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750525
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
2-[5-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976293
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750179) is 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CC#CCn1nc(CC(C)C)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is MDSBETMWKROLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-4-5-14-27-23(25-22(26-27)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)24(28)29/h6-13,17H,14-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).