3-methylsulfanyl-4-phenyl-1,2,4-triazole

C9H9N3S — CID 2817786

IUPAC3-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccccc1
InChIInChI=1S/C9H9N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyZQONHRJWJGTBGF-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.99
Rot. Bonds2

About 3-methylsulfanyl-4-phenyl-1,2,4-triazole

3-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 2817786) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID2817786
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name3-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccccc1
InChIInChI=1S/C9H9N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyZQONHRJWJGTBGF-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 2817786) is 3-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-4-phenyl-1,2,4-triazole is CSc1nncn1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is ZQONHRJWJGTBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 3-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 191.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 2817786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).