4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile

C20H18N6O — CID 132653994

IUPAC4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile
SMILESCN1C(=O)c2ccccc2N(C)C1c1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H18N6O/c1-24-18-6-4-3-5-16(18)20(27)25(2)19(24)17-13-26(23-22-17)12-15-9-7-14(11-21)8-10-15/h3-10,13,19H,12H2,1-2H3
InChIKeyKXCBPRJGXOHAQV-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.42
Rot. Bonds3

About 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile

4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile (PubChem CID 132653994) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile
PubChem CID132653994
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile
SMILESCN1C(=O)c2ccccc2N(C)C1c1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C20H18N6O/c1-24-18-6-4-3-5-16(18)20(27)25(2)19(24)17-13-26(23-22-17)12-15-9-7-14(11-21)8-10-15/h3-10,13,19H,12H2,1-2H3
InChIKeyKXCBPRJGXOHAQV-UHFFFAOYSA-N
XLogP2.42
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-1,3-dimethyl-2H-quinazolin-4-one
CID 132655088
2-(1-ethyltriazol-4-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 139019578
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
2-(2-chlorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121405
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360
4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile
CID 71625055
(2R)-2-[(E)-2-(1-benzyltriazol-4-yl)ethenyl]-1-methyl-2,3-dihydroquinazolin-4-one
CID 25346849
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966560
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
2-(4-fluorophenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 3121410
2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966076

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile (CID 132653994) is 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile is CN1C(=O)c2ccccc2N(C)C1c1cn(Cc2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is KXCBPRJGXOHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-24-18-6-4-3-5-16(18)20(27)25(2)19(24)17-13-26(23-22-17)12-15-9-7-14(11-21)8-10-15/h3-10,13,19H,12H2,1-2H3.
What are the key properties of 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile?
4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dimethyl-4-oxo-2H-quinazolin-2-yl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 132653994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).