benzotriazole-1-carbonitrile

C7H4N4 — CID 854385

IUPACbenzotriazole-1-carbonitrile
SMILESN#Cn1nnc2ccccc21
InChIInChI=1S/C7H4N4/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H
InChIKeyJPUHPGALPBINPO-UHFFFAOYSA-N
MW144.14 g/mol
LogP0.76
Rot. Bonds

About benzotriazole-1-carbonitrile

benzotriazole-1-carbonitrile (PubChem CID 854385) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is benzotriazole-1-carbonitrile.

Molecular Properties

Compound Namebenzotriazole-1-carbonitrile
PubChem CID854385
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Namebenzotriazole-1-carbonitrile
SMILESN#Cn1nnc2ccccc21
InChIInChI=1S/C7H4N4/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H
InChIKeyJPUHPGALPBINPO-UHFFFAOYSA-N
XLogP0.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-isocyanobenzotriazole-1-carbonitrile
CID 140846048
3-(benzotriazol-1-yl)prop-2-ynoic acid
CID 90332405
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
1-(aziridin-1-yl)benzotriazole
CID 137470324
tris(benzotriazol-1-yl)borane
CID 101187740
azanium 1-oxidobenzotriazole
CID 23118068
argon;1-hydroxybenzotriazole
CID 87516361
CID 68739763
CID 68739763
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
methane;1-methoxybenzotriazole
CID 161160564
4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
CID 3409911

Frequently Asked Questions

What is the IUPAC name of benzotriazole-1-carbonitrile?
The IUPAC name of benzotriazole-1-carbonitrile (CID 854385) is benzotriazole-1-carbonitrile.
What is the SMILES notation for benzotriazole-1-carbonitrile?
The canonical SMILES for benzotriazole-1-carbonitrile is N#Cn1nnc2ccccc21.
What is the InChIKey of benzotriazole-1-carbonitrile?
The InChIKey is JPUHPGALPBINPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H.
What are the key properties of benzotriazole-1-carbonitrile?
benzotriazole-1-carbonitrile has a molecular weight of 144.14 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazole-1-carbonitrile is sourced from PubChem (CID 854385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).