3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

C11H12ClN3OS — CID 662295

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C11H12ClN3OS/c1-7-13-11(15-14-7)17-6-8-5-9(12)3-4-10(8)16-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyHCSZKWSWCNRAPP-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.07
Rot. Bonds4

About 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 662295) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID662295
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1
InChIInChI=1S/C11H12ClN3OS/c1-7-13-11(15-14-7)17-6-8-5-9(12)3-4-10(8)16-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyHCSZKWSWCNRAPP-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-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-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 662295) is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is COc1ccc(Cl)cc1CSc1n[nH]c(C)n1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is HCSZKWSWCNRAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7-13-11(15-14-7)17-6-8-5-9(12)3-4-10(8)16-2/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 269.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 662295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).