2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile

C21H14N4O — CID 24622659

IUPAC2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H14N4O/c22-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-25-21(26)19-7-3-4-8-20(19)23-24-25/h1-12H,14H2
InChIKeyCRYBFPVPFWJIOD-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.38
Rot. Bonds3

About 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile

2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile (PubChem CID 24622659) has the molecular formula C21H14N4O and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile
PubChem CID24622659
Molecular FormulaC21H14N4O
Molecular Weight338.37 g/mol
Exact Mass338.12
IUPAC Name2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C21H14N4O/c22-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-25-21(26)19-7-3-4-8-20(19)23-24-25/h1-12H,14H2
InChIKeyCRYBFPVPFWJIOD-UHFFFAOYSA-N
XLogP3.38
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899
2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 24622900
2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
2-[4-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]phenyl]benzonitrile
CID 43042621
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9354090
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[4-[(6-nitro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 55512712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile (CID 24622659) is 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(Cn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is CRYBFPVPFWJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O/c22-13-17-5-1-2-6-18(17)16-11-9-15(10-12-16)14-25-21(26)19-7-3-4-8-20(19)23-24-25/h1-12H,14H2.
What are the key properties of 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 24622659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).