4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C11H13N3OS2 — CID 113480176

IUPAC4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCS(=O)CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3OS2/c1-17(15)8-7-14-10(12-13-11(14)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyNDAVECGRNDDGHX-UHFFFAOYSA-N
MW267.38 g/mol
LogP1.99
Rot. Bonds4

About 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 113480176) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID113480176
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCS(=O)CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3OS2/c1-17(15)8-7-14-10(12-13-11(14)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16)
InChIKeyNDAVECGRNDDGHX-UHFFFAOYSA-N
XLogP1.99
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 113480176) is 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CS(=O)CCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NDAVECGRNDDGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-17(15)8-7-14-10(12-13-11(14)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,16).
What are the key properties of 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113480176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).