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

C24H23N5O — CID 135715041

IUPAC2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H23N5O/c1-3-4-9-22-21(23(30)27-24-26-16(2)28-29(22)24)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-25/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27,28,30)
InChIKeyUMUXFZTVWLDGOT-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.20
Rot. Bonds6

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

2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile (PubChem CID 135715041) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
PubChem CID135715041
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(C)nn12
InChIInChI=1S/C24H23N5O/c1-3-4-9-22-21(23(30)27-24-26-16(2)28-29(22)24)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-25/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27,28,30)
InChIKeyUMUXFZTVWLDGOT-UHFFFAOYSA-N
XLogP4.20
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile (CID 135715041) is 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile is CCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)[nH]c2nc(C)nn12.
What is the InChIKey of 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
The InChIKey is UMUXFZTVWLDGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-3-4-9-22-21(23(30)27-24-26-16(2)28-29(22)24)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)15-25/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,26,27,28,30).
What are the key properties of 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile?
2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-butyl-2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 135715041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).