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

C19H19N3O2 — CID 19750753

IUPAC2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
SMILESCC(C)c1n[nH]c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C19H19N3O2/c1-12(2)18-20-17(21-22-18)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(23)24/h3-10,12H,11H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyCOFPICQGDDKQAC-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.88
Rot. Bonds5

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

2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid (PubChem CID 19750753) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
PubChem CID19750753
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
SMILESCC(C)c1n[nH]c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C19H19N3O2/c1-12(2)18-20-17(21-22-18)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(23)24/h3-10,12H,11H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyCOFPICQGDDKQAC-UHFFFAOYSA-N
XLogP3.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-[[3-[3-(3-methylbutyl)cyclohexanecarbonyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]benzoic acid
CID 54367326
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54397002
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
CID 19750712
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
CID 123673583
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid (CID 19750753) is 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid is CC(C)c1n[nH]c(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is COFPICQGDDKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12(2)18-20-17(21-22-18)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19(23)24/h3-10,12H,11H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).