4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C11H13N3S — CID 675061

IUPAC4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyKISPWNDSNLAABQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.26
Rot. Bonds3

About 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 675061) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID675061
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C11H13N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
InChIKeyKISPWNDSNLAABQ-UHFFFAOYSA-N
XLogP2.26
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 675061) is 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Cn1c(CCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KISPWNDSNLAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15).
What are the key properties of 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 219.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).