2-methyl-4-phenyl-1,2,4-triazole-3-thione

C9H9N3S — CID 1487983

IUPAC2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C9H9N3S/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyAJCIJGNSDRIHBH-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.94
Rot. Bonds1

About 2-methyl-4-phenyl-1,2,4-triazole-3-thione

2-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 1487983) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID1487983
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C9H9N3S/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyAJCIJGNSDRIHBH-UHFFFAOYSA-N
XLogP1.94
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 1487983) is 2-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-4-phenyl-1,2,4-triazole-3-thione is Cn1ncn(-c2ccccc2)c1=S.
What is the InChIKey of 2-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is AJCIJGNSDRIHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-11-9(13)12(7-10-11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-methyl-4-phenyl-1,2,4-triazole-3-thione?
2-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 1487983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).