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

C24H29N3O3 — CID 90758073

IUPAC2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H29N3O3/c1-4-15-27-24(30)26(22(25-27)14-9-17(2)3)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23(28)29/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,28,29)
InChIKeyJKEXDGHVWHFNMN-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.46
Rot. Bonds9

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

2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 90758073) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID90758073
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C24H29N3O3/c1-4-15-27-24(30)26(22(25-27)14-9-17(2)3)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23(28)29/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,28,29)
InChIKeyJKEXDGHVWHFNMN-UHFFFAOYSA-N
XLogP4.46
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315
2-[4-[[3-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91100536
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[(3-butan-2-yl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 90751502
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91369683
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[[3-ethyl-4-formyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740128
2-[4-[(1-butan-2-yl-3-but-3-enyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91331935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid (CID 90758073) is 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is CCCn1nc(CCC(C)C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is JKEXDGHVWHFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-15-27-24(30)26(22(25-27)14-9-17(2)3)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23(28)29/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 90758073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).