1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine

C11H11ClN4S — CID 5181299

IUPAC1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine
SMILESCSc1nc(N=Cc2ccc(Cl)cc2)nn1C
InChIInChI=1S/C11H11ClN4S/c1-16-11(17-2)14-10(15-16)13-7-8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyFUXPAHGDHYUUEF-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine

1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine (PubChem CID 5181299) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine
PubChem CID5181299
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine
SMILESCSc1nc(N=Cc2ccc(Cl)cc2)nn1C
InChIInChI=1S/C11H11ClN4S/c1-16-11(17-2)14-10(15-16)13-7-8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyFUXPAHGDHYUUEF-UHFFFAOYSA-N
XLogP2.94
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine 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-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine (CID 5181299) is 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine is CSc1nc(N=Cc2ccc(Cl)cc2)nn1C.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine?
The InChIKey is FUXPAHGDHYUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-16-11(17-2)14-10(15-16)13-7-8-3-5-9(12)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine?
1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine has a molecular weight of 266.76 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanimine is sourced from PubChem (CID 5181299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).