2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C30H26FN5O — CID 67008989

IUPAC2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn12
InChIInChI=1S/C30H26FN5O/c1-3-6-28-27(17-21-9-13-23(14-10-21)26-8-5-4-7-24(26)18-32)29(37)35(30-33-20(2)34-36(28)30)19-22-11-15-25(31)16-12-22/h4-5,7-16H,3,6,17,19H2,1-2H3
InChIKeyPRXVRZQHNODFQL-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008989) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008989
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn12
InChIInChI=1S/C30H26FN5O/c1-3-6-28-27(17-21-9-13-23(14-10-21)26-8-5-4-7-24(26)18-32)29(37)35(30-33-20(2)34-36(28)30)19-22-11-15-25(31)16-12-22/h4-5,7-16H,3,6,17,19H2,1-2H3
InChIKeyPRXVRZQHNODFQL-UHFFFAOYSA-N
XLogP5.47
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008989) is 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(Cc2ccc(F)cc2)c2nc(C)nn12.
What is the InChIKey of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is PRXVRZQHNODFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O/c1-3-6-28-27(17-21-9-13-23(14-10-21)26-8-5-4-7-24(26)18-32)29(37)35(30-33-20(2)34-36(28)30)19-22-11-15-25(31)16-12-22/h4-5,7-16H,3,6,17,19H2,1-2H3.
What are the key properties of 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 491.57 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-fluorophenyl)methyl]-2-methyl-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).