2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile

C20H13N7 — CID 155216027

IUPAC2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2nnc3ccccc32)cc1-n1nnc2ccccc21
InChIInChI=1S/C20H13N7/c21-12-15-10-9-14(13-26-18-7-3-1-5-16(18)22-24-26)11-20(15)27-19-8-4-2-6-17(19)23-25-27/h1-11H,13H2
InChIKeyMMMPBDLRSOQFLF-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.09
Rot. Bonds3

About 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile

2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile (PubChem CID 155216027) has the molecular formula C20H13N7 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
PubChem CID155216027
Molecular FormulaC20H13N7
Molecular Weight351.37 g/mol
Exact Mass351.12
IUPAC Name2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2nnc3ccccc32)cc1-n1nnc2ccccc21
InChIInChI=1S/C20H13N7/c21-12-15-10-9-14(13-26-18-7-3-1-5-16(18)22-24-26)11-20(15)27-19-8-4-2-6-17(19)23-25-27/h1-11H,13H2
InChIKeyMMMPBDLRSOQFLF-UHFFFAOYSA-N
XLogP3.09
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
CID 9083180
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
4-(benzotriazol-1-yl)quinoline-3-carbonitrile
CID 43669171
2-amino-5-(benzotriazol-1-yl)benzonitrile
CID 113324056
1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
CID 105405922
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
4-(benzotriazol-1-yl)-5-(4-chlorophenoxy)benzene-1,2-dicarbonitrile
CID 1217849
4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
CID 82253488
1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole
CID 137424006

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile (CID 155216027) is 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2nnc3ccccc32)cc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile?
The InChIKey is MMMPBDLRSOQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N7/c21-12-15-10-9-14(13-26-18-7-3-1-5-16(18)22-24-26)11-20(15)27-19-8-4-2-6-17(19)23-25-27/h1-11H,13H2.
What are the key properties of 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile?
2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile has a molecular weight of 351.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 155216027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).