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

C28H29N7O — CID 14956749

IUPAC5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O/c1-3-5-10-26-31-35(23-17-13-20(4-2)14-18-23)28(36)34(26)19-21-11-15-22(16-12-21)24-8-6-7-9-25(24)27-29-32-33-30-27/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,29,30,32,33)
InChIKeyRXKWCSFAWJEECE-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.83
Rot. Bonds9

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

5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956749) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID14956749
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O/c1-3-5-10-26-31-35(23-17-13-20(4-2)14-18-23)28(36)34(26)19-21-11-15-22(16-12-21)24-8-6-7-9-25(24)27-29-32-33-30-27/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,29,30,32,33)
InChIKeyRXKWCSFAWJEECE-UHFFFAOYSA-N
XLogP4.83
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

SC 51316
CID 131654
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-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10160805
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
2-butan-2-yl-5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9845644
5-butyl-2-(2-chlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 9935106
5-butyl-2-tert-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10113613
5-butyl-2-(2-cyclohexylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10140958
5-butyl-2-octyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10141058
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 10183373

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956749) is 5-butyl-2-(4-ethylphenyl)-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-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is RXKWCSFAWJEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-3-5-10-26-31-35(23-17-13-20(4-2)14-18-23)28(36)34(26)19-21-11-15-22(16-12-21)24-8-6-7-9-25(24)27-29-32-33-30-27/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,29,30,32,33).
What are the key properties of 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?
5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 479.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-ethylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).