2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

C10H7ClN4 — CID 4913250

IUPAC2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C10H7ClN4/c11-8-3-1-2-7(6-8)10-13-9(4-5-12)14-15-10/h1-3,6H,4H2,(H,13,14,15)
InChIKeyVQCSCJSXSIZMTK-UHFFFAOYSA-N
MW218.65 g/mol
LogP2.19
Rot. Bonds2

About 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 4913250) has the molecular formula C10H7ClN4 and a molecular weight of 218.65 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID4913250
Molecular FormulaC10H7ClN4
Molecular Weight218.65 g/mol
Exact Mass218.04
IUPAC Name2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C10H7ClN4/c11-8-3-1-2-7(6-8)10-13-9(4-5-12)14-15-10/h1-3,6H,4H2,(H,13,14,15)
InChIKeyVQCSCJSXSIZMTK-UHFFFAOYSA-N
XLogP2.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
3-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 691412
5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 5064432
5-(2-chlorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 644851
4H-1,2,4-Triazol-4-amine, 3,5-bis(2-chlorophenyl)-
CID 826306
5-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 4730488
3-(3-chlorophenyl)-5-methyl-1H-1,2,4-triazole
CID 2815832
3,5-bis(4-chlorophenyl)-4H-1,2,4-triazol-4-amine
CID 2768010
1H-1,2,4-Triazole, 3-(4-chlorophenyl)-
CID 90025
5-(2-chlorophenyl)-1H-1,2,4-triazole
CID 7131177
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 4913250) is 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is N#CCc1nc(-c2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is VQCSCJSXSIZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4/c11-8-3-1-2-7(6-8)10-13-9(4-5-12)14-15-10/h1-3,6H,4H2,(H,13,14,15).
What are the key properties of 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 218.65 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 4913250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).