5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione

C11H13N3S — CID 3757929

IUPAC5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCCC1(C)N=NC(=S)N1c1ccccc1
InChIInChI=1S/C11H13N3S/c1-3-11(2)13-12-10(15)14(11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyHHDKXSQMNOPKPA-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.37
Rot. Bonds2

About 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione

5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 3757929) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID3757929
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCCC1(C)N=NC(=S)N1c1ccccc1
InChIInChI=1S/C11H13N3S/c1-3-11(2)13-12-10(15)14(11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyHHDKXSQMNOPKPA-UHFFFAOYSA-N
XLogP3.37
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 3757929) is 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione is CCC1(C)N=NC(=S)N1c1ccccc1.
What is the InChIKey of 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is HHDKXSQMNOPKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-3-11(2)13-12-10(15)14(11)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 219.31 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3757929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).