2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile

C10H7ClN4 — CID 56786488

IUPAC2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile
SMILESN#CCn1ncnc1-c1ccccc1Cl
InChIInChI=1S/C10H7ClN4/c11-9-4-2-1-3-8(9)10-13-7-14-15(10)6-5-12/h1-4,7H,6H2
InChIKeyJXPNFNCPQPSSCL-UHFFFAOYSA-N
MW218.65 g/mol
LogP2.12
Rot. Bonds2

About 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile

2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 56786488) has the molecular formula C10H7ClN4 and a molecular weight of 218.65 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile
PubChem CID56786488
Molecular FormulaC10H7ClN4
Molecular Weight218.65 g/mol
Exact Mass218.04
IUPAC Name2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile
SMILESN#CCn1ncnc1-c1ccccc1Cl
InChIInChI=1S/C10H7ClN4/c11-9-4-2-1-3-8(9)10-13-7-14-15(10)6-5-12/h1-4,7H,6H2
InChIKeyJXPNFNCPQPSSCL-UHFFFAOYSA-N
XLogP2.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile (CID 56786488) is 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile is N#CCn1ncnc1-c1ccccc1Cl.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is JXPNFNCPQPSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4/c11-9-4-2-1-3-8(9)10-13-7-14-15(10)6-5-12/h1-4,7H,6H2.
What are the key properties of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile?
2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 218.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 56786488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).