1-methyl-5-(trichloromethyl)triazole-4-carbonitrile

C5H3Cl3N4 — CID 69385375

IUPAC1-methyl-5-(trichloromethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3
InChIKeyZTBQRXVSQCJSGM-UHFFFAOYSA-N
MW225.47 g/mol
LogP1.51
Rot. Bonds

About 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile

1-methyl-5-(trichloromethyl)triazole-4-carbonitrile (PubChem CID 69385375) has the molecular formula C5H3Cl3N4 and a molecular weight of 225.47 g/mol. Its IUPAC name is 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(trichloromethyl)triazole-4-carbonitrile
PubChem CID69385375
Molecular FormulaC5H3Cl3N4
Molecular Weight225.47 g/mol
Exact Mass223.94
IUPAC Name1-methyl-5-(trichloromethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3
InChIKeyZTBQRXVSQCJSGM-UHFFFAOYSA-N
XLogP1.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.47
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile (CID 69385375) is 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile is Cn1nnc(C#N)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile?
The InChIKey is ZTBQRXVSQCJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3N4/c1-12-4(5(6,7)8)3(2-9)10-11-12/h1H3.
What are the key properties of 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile?
1-methyl-5-(trichloromethyl)triazole-4-carbonitrile has a molecular weight of 225.47 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trichloromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69385375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).