2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile

C9H5ClN4 — CID 84672777

IUPAC2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)14-9(5-11)12-6-13-14/h1-4,6H
InChIKeyKKMWGWXOSPFJOY-UHFFFAOYSA-N
MW204.62 g/mol
LogP1.79
Rot. Bonds1

About 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile

2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 84672777) has the molecular formula C9H5ClN4 and a molecular weight of 204.62 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID84672777
Molecular FormulaC9H5ClN4
Molecular Weight204.62 g/mol
Exact Mass204.02
IUPAC Name2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)14-9(5-11)12-6-13-14/h1-4,6H
InChIKeyKKMWGWXOSPFJOY-UHFFFAOYSA-N
XLogP1.79
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.62
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
CID 174648512
1-(3-chlorophenyl)imidazole-2-carbonitrile
CID 84671921
5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788951
2-(3-chlorophenyl)-5-methylpyrazole-3-carbonitrile
CID 71241581
2-(3-chlorophenyl)triazole-4-carbonitrile
CID 102534249
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
6-(3-chlorophenyl)-5-oxo-[1,4]dithiino[2,3-d]pyridazine-2,3-dicarbonitrile
CID 18991299
5-amino-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 139697479
5-amino-1-(3-chlorophenyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795584
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
1-(3-chlorophenyl)-4-cyano-3-methylpyrazole-5-sulfonamide
CID 116647231
2-amino-N-[1-(3-chlorophenyl)-4-cyanopyrazol-5-yl]acetamide
CID 110459440

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile (CID 84672777) is 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is KKMWGWXOSPFJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)14-9(5-11)12-6-13-14/h1-4,6H.
What are the key properties of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 204.62 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 84672777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).