2-(benzotriazol-1-yl)acetonitrile

C16H12N8 — CID 139073743

IUPAC2-(benzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2ccccc21.N#CCn1nnc2ccccc21
InChIInChI=1S/2C8H6N4/c2*9-5-6-12-8-4-2-1-3-7(8)10-11-12/h2*1-4H,6H2
InChIKeyCVPZQXRJKIGGCP-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.91
Rot. Bonds2

About 2-(benzotriazol-1-yl)acetonitrile

2-(benzotriazol-1-yl)acetonitrile (PubChem CID 139073743) has the molecular formula C16H12N8 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)acetonitrile
PubChem CID139073743
Molecular FormulaC16H12N8
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-(benzotriazol-1-yl)acetonitrile
SMILESN#CCn1nnc2ccccc21.N#CCn1nnc2ccccc21
InChIInChI=1S/2C8H6N4/c2*9-5-6-12-8-4-2-1-3-7(8)10-11-12/h2*1-4H,6H2
InChIKeyCVPZQXRJKIGGCP-UHFFFAOYSA-N
XLogP1.91
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
CID 3106035
benzotriazole-1-carbonitrile
CID 854385
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
2-(benzotriazol-2-yl)acetonitrile
CID 640743
1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
CID 139207286
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(3-chloropropyl)benzotriazole
CID 5243938
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)acetonitrile?
The IUPAC name of 2-(benzotriazol-1-yl)acetonitrile (CID 139073743) is 2-(benzotriazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(benzotriazol-1-yl)acetonitrile?
The canonical SMILES for 2-(benzotriazol-1-yl)acetonitrile is N#CCn1nnc2ccccc21.N#CCn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)acetonitrile?
The InChIKey is CVPZQXRJKIGGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6N4/c2*9-5-6-12-8-4-2-1-3-7(8)10-11-12/h2*1-4H,6H2.
What are the key properties of 2-(benzotriazol-1-yl)acetonitrile?
2-(benzotriazol-1-yl)acetonitrile has a molecular weight of 316.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)acetonitrile is sourced from PubChem (CID 139073743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).