3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

C11H12ClN3S — CID 724554

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H12ClN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyAGEYHEDEFXPWOE-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.31
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (PubChem CID 724554) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
PubChem CID724554
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H12ClN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyAGEYHEDEFXPWOE-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole 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 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole (CID 724554) is 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is CCc1nc(SCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
The InChIKey is AGEYHEDEFXPWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-2-10-13-11(15-14-10)16-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole has a molecular weight of 253.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 724554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).