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

C9H9N3S — CID 10726383

IUPAC2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C9H9N3S/c1-12-9(13)10-8(11-12)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
InChIKeyCBNSLHGHYGHNIJ-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.14
Rot. Bonds1

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

2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 10726383) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID10726383
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C9H9N3S/c1-12-9(13)10-8(11-12)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)
InChIKeyCBNSLHGHYGHNIJ-UHFFFAOYSA-N
XLogP2.14
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.14
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 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione (CID 10726383) is 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is CBNSLHGHYGHNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-12-9(13)10-8(11-12)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13).
What are the key properties of 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione?
2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 10726383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).