1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile

C7H7ClN4 — CID 106439925

IUPAC1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(=CCl)Cn1cnc(C#N)n1
InChIInChI=1S/C7H7ClN4/c1-6(2-8)4-12-5-10-7(3-9)11-12/h2,5H,4H2,1H3
InChIKeyZFIKDHLGTKPVBI-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.29
Rot. Bonds2

About 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile

1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 106439925) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
PubChem CID106439925
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(=CCl)Cn1cnc(C#N)n1
InChIInChI=1S/C7H7ClN4/c1-6(2-8)4-12-5-10-7(3-9)11-12/h2,5H,4H2,1H3
InChIKeyZFIKDHLGTKPVBI-UHFFFAOYSA-N
XLogP1.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile (CID 106439925) is 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile is CC(=CCl)Cn1cnc(C#N)n1.
What is the InChIKey of 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is ZFIKDHLGTKPVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c1-6(2-8)4-12-5-10-7(3-9)11-12/h2,5H,4H2,1H3.
What are the key properties of 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile?
1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 182.61 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 106439925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).