1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile

C6H3Cl5N4 — CID 69383082

IUPAC1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl5N4/c1-15-4(3(2-12)13-14-15)5(7,8)6(9,10)11/h1H3
InChIKeyMDBCTQZMNUKGOM-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.69
Rot. Bonds1

About 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile

1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile (PubChem CID 69383082) has the molecular formula C6H3Cl5N4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
PubChem CID69383082
Molecular FormulaC6H3Cl5N4
Molecular Weight308.38 g/mol
Exact Mass305.88
IUPAC Name1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl5N4/c1-15-4(3(2-12)13-14-15)5(7,8)6(9,10)11/h1H3
InChIKeyMDBCTQZMNUKGOM-UHFFFAOYSA-N
XLogP2.69
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile (CID 69383082) is 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile is Cn1nnc(C#N)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile?
The InChIKey is MDBCTQZMNUKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl5N4/c1-15-4(3(2-12)13-14-15)5(7,8)6(9,10)11/h1H3.
What are the key properties of 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile?
1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69383082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).