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

C32H29N7O — CID 14956753

IUPAC5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H29N7O/c1-2-3-17-30-35-39(29-16-10-9-14-27(29)24-11-5-4-6-12-24)32(40)38(30)22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)31-33-36-37-34-31/h4-16,18-21H,2-3,17,22H2,1H3,(H,33,34,36,37)
InChIKeyHAIVKSHDQLOZEG-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.94
Rot. Bonds9

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

5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956753) has the molecular formula C32H29N7O and a molecular weight of 527.63 g/mol. Its IUPAC name is 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956753
Molecular FormulaC32H29N7O
Molecular Weight527.63 g/mol
Exact Mass527.24
IUPAC Name5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C32H29N7O/c1-2-3-17-30-35-39(29-16-10-9-14-27(29)24-11-5-4-6-12-24)32(40)38(30)22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)31-33-36-37-34-31/h4-16,18-21H,2-3,17,22H2,1H3,(H,33,34,36,37)
InChIKeyHAIVKSHDQLOZEG-UHFFFAOYSA-N
XLogP5.94
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-butyl-2-(2-phenylphenyl)-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 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956753) is 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is HAIVKSHDQLOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O/c1-2-3-17-30-35-39(29-16-10-9-14-27(29)24-11-5-4-6-12-24)32(40)38(30)22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)31-33-36-37-34-31/h4-16,18-21H,2-3,17,22H2,1H3,(H,33,34,36,37).
What are the key properties of 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 527.63 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-phenylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).