3-(benzotriazol-2-yl)propanenitrile

C9H8N4 — CID 11355758

IUPAC3-(benzotriazol-2-yl)propanenitrile
SMILESN#CCCn1nc2ccccc2n1
InChIInChI=1S/C9H8N4/c10-6-3-7-13-11-8-4-1-2-5-9(8)12-13/h1-2,4-5H,3,7H2
InChIKeyOMYJHGKPQIECNI-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.34
Rot. Bonds2

About 3-(benzotriazol-2-yl)propanenitrile

3-(benzotriazol-2-yl)propanenitrile (PubChem CID 11355758) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)propanenitrile
PubChem CID11355758
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name3-(benzotriazol-2-yl)propanenitrile
SMILESN#CCCn1nc2ccccc2n1
InChIInChI=1S/C9H8N4/c10-6-3-7-13-11-8-4-1-2-5-9(8)12-13/h1-2,4-5H,3,7H2
InChIKeyOMYJHGKPQIECNI-UHFFFAOYSA-N
XLogP1.34
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-2-yl)acetonitrile
CID 640743
2-(benzotriazol-2-yl)ethanamine
CID 10487202
3-[2-(trichloromethyl)benzimidazol-1-yl]propanenitrile
CID 82144926
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
CID 94747257
3-(3,5-diphenylpyrazol-1-yl)propanenitrile
CID 2055003
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
CID 10755867
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
2-[1-(2-cyanoethyl)benzimidazol-2-yl]acetate
CID 171983807

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)propanenitrile?
The IUPAC name of 3-(benzotriazol-2-yl)propanenitrile (CID 11355758) is 3-(benzotriazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(benzotriazol-2-yl)propanenitrile?
The canonical SMILES for 3-(benzotriazol-2-yl)propanenitrile is N#CCCn1nc2ccccc2n1.
What is the InChIKey of 3-(benzotriazol-2-yl)propanenitrile?
The InChIKey is OMYJHGKPQIECNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c10-6-3-7-13-11-8-4-1-2-5-9(8)12-13/h1-2,4-5H,3,7H2.
What are the key properties of 3-(benzotriazol-2-yl)propanenitrile?
3-(benzotriazol-2-yl)propanenitrile has a molecular weight of 172.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)propanenitrile is sourced from PubChem (CID 11355758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).