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

C25H29N3O3 — CID 19750337

IUPAC2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1
InChIInChI=1S/C25H29N3O3/c1-4-5-10-22(29)24-26-23(28(27-24)16-17(2)3)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25(30)31/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31)
InChIKeyHOJSQXHAWMMQGU-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.26
Rot. Bonds10

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

2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750337) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750337
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1
InChIInChI=1S/C25H29N3O3/c1-4-5-10-22(29)24-26-23(28(27-24)16-17(2)3)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25(30)31/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31)
InChIKeyHOJSQXHAWMMQGU-UHFFFAOYSA-N
XLogP5.26
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701227
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404
2-[6-[(3-pentanoyl-5-propyl-1,2,4-triazol-1-yl)methyl]-3-pyridinyl]benzoic acid
CID 19976338
4-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701336
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750337) is 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCCC(=O)c1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1.
What is the InChIKey of 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is HOJSQXHAWMMQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-5-10-22(29)24-26-23(28(27-24)16-17(2)3)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25(30)31/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 419.53 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).