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

C25H31N3O3 — CID 91369683

IUPAC2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCCn1nc(CC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C25H31N3O3/c1-3-5-6-7-10-17-28-25(31)27(23(4-2)26-28)18-19-13-15-20(16-14-19)21-11-8-9-12-22(21)24(29)30/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,29,30)
InChIKeyHVLPKLWMAABIBI-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.99
Rot. Bonds11

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

2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 91369683) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
PubChem CID91369683
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCCn1nc(CC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O
InChIInChI=1S/C25H31N3O3/c1-3-5-6-7-10-17-28-25(31)27(23(4-2)26-28)18-19-13-15-20(16-14-19)21-11-8-9-12-22(21)24(29)30/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,29,30)
InChIKeyHVLPKLWMAABIBI-UHFFFAOYSA-N
XLogP4.99
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[(5-oxo-1-pentyl-3-propan-2-yl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91262536
2-[4-[(3-but-1-ynyl-1-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91395751
2-[4-[[3-(3-methylbutyl)-5-oxo-1-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90758073
2-[4-[(1-cyclohexyl-3-octyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563111
2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91427399
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
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-but-3-ynyl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91100536
2-[4-[[3-butan-2-yl-1-(3-methylbutyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90974827
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 91369683) is 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCCCCCn1nc(CC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The InChIKey is HVLPKLWMAABIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-5-6-7-10-17-28-25(31)27(23(4-2)26-28)18-19-13-15-20(16-14-19)21-11-8-9-12-22(21)24(29)30/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyl-1-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 91369683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).