2-(5-chlorobenzotriazol-2-yl)acetonitrile

C8H5ClN4 — CID 83968956

IUPAC2-(5-chlorobenzotriazol-2-yl)acetonitrile
SMILESN#CCn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C8H5ClN4/c9-6-1-2-7-8(5-6)12-13(11-7)4-3-10/h1-2,5H,4H2
InChIKeyPKTDEJSOCSXSAZ-UHFFFAOYSA-N
MW192.61 g/mol
LogP1.61
Rot. Bonds1

About 2-(5-chlorobenzotriazol-2-yl)acetonitrile

2-(5-chlorobenzotriazol-2-yl)acetonitrile (PubChem CID 83968956) has the molecular formula C8H5ClN4 and a molecular weight of 192.61 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)acetonitrile
PubChem CID83968956
Molecular FormulaC8H5ClN4
Molecular Weight192.61 g/mol
Exact Mass192.02
IUPAC Name2-(5-chlorobenzotriazol-2-yl)acetonitrile
SMILESN#CCn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C8H5ClN4/c9-6-1-2-7-8(5-6)12-13(11-7)4-3-10/h1-2,5H,4H2
InChIKeyPKTDEJSOCSXSAZ-UHFFFAOYSA-N
XLogP1.61
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-2-yl)acetonitrile
CID 640743
5-chloro-2-prop-2-enylbenzotriazole
CID 59327608
2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
CID 83968753
2-[5-chloro-2-(diethylaminomethyl)benzimidazol-1-yl]acetonitrile
CID 82311164
1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine
CID 59327623
1-(5-chlorobenzotriazol-2-yl)-2,4-dimethylpent-3-en-2-amine
CID 154268218
5-chloro-2-pyrrolidin-1-ylbenzotriazole
CID 125494568
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
5-chloro-2-(2,4,5-trimethylphenyl)benzotriazole
CID 57072452
2-(7-chloroquinolin-4-yl)acetonitrile
CID 63203863
5-chloro-2-(2,5-diethylphenyl)benzotriazole
CID 57006014
2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
CID 15984034

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)acetonitrile?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)acetonitrile (CID 83968956) is 2-(5-chlorobenzotriazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)acetonitrile is N#CCn1nc2ccc(Cl)cc2n1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)acetonitrile?
The InChIKey is PKTDEJSOCSXSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4/c9-6-1-2-7-8(5-6)12-13(11-7)4-3-10/h1-2,5H,4H2.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)acetonitrile?
2-(5-chlorobenzotriazol-2-yl)acetonitrile has a molecular weight of 192.61 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)acetonitrile is sourced from PubChem (CID 83968956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).