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

C27H24F3N7O — CID 14956757

IUPAC5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
InChIKeyDWXCNNUZEBMCMR-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.29
Rot. Bonds8

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

5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 14956757) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID14956757
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35)
InChIKeyDWXCNNUZEBMCMR-UHFFFAOYSA-N
XLogP5.29
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
5-butyl-2-(4-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956746

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 14956757) is 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is DWXCNNUZEBMCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-2-3-12-24-33-37(23-11-7-6-10-22(23)27(28,29)30)26(38)36(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-31-34-35-32-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,31,32,34,35).
What are the key properties of 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 519.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).