2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C33H31N7O — CID 14956754

IUPAC2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H31N7O/c1-2-3-17-31-36-40(30-16-10-7-13-27(30)22-24-11-5-4-6-12-24)33(41)39(31)23-25-18-20-26(21-19-25)28-14-8-9-15-29(28)32-34-37-38-35-32/h4-16,18-21H,2-3,17,22-23H2,1H3,(H,34,35,37,38)
InChIKeyFCLZPSNCFZACFI-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.86
Rot. Bonds10

About 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956754) has the molecular formula C33H31N7O and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956754
Molecular FormulaC33H31N7O
Molecular Weight541.66 g/mol
Exact Mass541.26
IUPAC Name2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H31N7O/c1-2-3-17-31-36-40(30-16-10-7-13-27(30)22-24-11-5-4-6-12-24)33(41)39(31)23-25-18-20-26(21-19-25)28-14-8-9-15-29(28)32-34-37-38-35-32/h4-16,18-21H,2-3,17,22-23H2,1H3,(H,34,35,37,38)
InChIKeyFCLZPSNCFZACFI-UHFFFAOYSA-N
XLogP5.86
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-butyl-2-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140613
5-butyl-2-(2-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956739
1-[2-(Trifluoromethyl)phenyl]-3-butyl-4-[2'-(1H-tetrazole-5-yl)-4-biphenylylmethyl]-1H-1,2,4-triazole-5(4H)-one
CID 14956757
2-(2-nitrophenyl)-5-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956772
5-butyl-2-(2-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9935106
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 10183373
5-butyl-2-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10275744
5-butyl-2-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956738
5-butyl-2-(3-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956741
5-butyl-2-(3-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956742
5-butyl-2-(3-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956743
5-butyl-2-(4-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956745

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956754) is 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is FCLZPSNCFZACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O/c1-2-3-17-31-36-40(30-16-10-7-13-27(30)22-24-11-5-4-6-12-24)33(41)39(31)23-25-18-20-26(21-19-25)28-14-8-9-15-29(28)32-34-37-38-35-32/h4-16,18-21H,2-3,17,22-23H2,1H3,(H,34,35,37,38).
What are the key properties of 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 541.66 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenyl)-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).