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

C9H8ClN3S — CID 12571200

IUPAC5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,11,12,13)
InChIKeyWQSLQQQMDAEKGR-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.85
Rot. Bonds2

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

5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole (PubChem CID 12571200) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole
PubChem CID12571200
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole
SMILESCSc1n[nH]c(-c2ccccc2Cl)n1
InChIInChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,11,12,13)
InChIKeyWQSLQQQMDAEKGR-UHFFFAOYSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole (CID 12571200) is 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole is CSc1n[nH]c(-c2ccccc2Cl)n1.
What is the InChIKey of 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
The InChIKey is WQSLQQQMDAEKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,11,12,13).
What are the key properties of 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole?
5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole has a molecular weight of 225.70 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-methylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 12571200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).