2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one

C29H25FN8O — CID 15230389

IUPAC2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCCCc1nc2cc(-c3ccc(F)cc3)nn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H25FN8O/c1-2-3-8-26-31-27-17-25(21-13-15-22(30)16-14-21)34-38(27)29(39)37(26)18-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-35-36-33-28/h4-7,9-17H,2-3,8,18H2,1H3,(H,32,33,35,36)
InChIKeyGDVDBCSIMCYCIJ-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.94
Rot. Bonds8

About 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one

2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 15230389) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID15230389
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCCCc1nc2cc(-c3ccc(F)cc3)nn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H25FN8O/c1-2-3-8-26-31-27-17-25(21-13-15-22(30)16-14-21)34-38(27)29(39)37(26)18-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-35-36-33-28/h4-7,9-17H,2-3,8,18H2,1H3,(H,32,33,35,36)
InChIKeyGDVDBCSIMCYCIJ-UHFFFAOYSA-N
XLogP4.94
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
8-bromo-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 15230391
5-butyl-2-(naphthalen-1-ylmethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956802
5-butyl-2-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
5-pentyl-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10203051
5-octyl-2-pentanoyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201844
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-butyl-4,7-bis(methylsulfanyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947291

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 15230389) is 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one is CCCCc1nc2cc(-c3ccc(F)cc3)nn2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is GDVDBCSIMCYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-2-3-8-26-31-27-17-25(21-13-15-22(30)16-14-21)34-38(27)29(39)37(26)18-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-32-35-36-33-28/h4-7,9-17H,2-3,8,18H2,1H3,(H,32,33,35,36).
What are the key properties of 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 520.57 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 15230389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).