2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

C10H11N3S — CID 1488921

IUPAC2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(C)c2=S)cc1
InChIInChI=1S/C10H11N3S/c1-8-3-5-9(6-4-8)13-7-11-12(2)10(13)14/h3-7H,1-2H3
InChIKeyMCXQIHVLMGGFBH-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.25
Rot. Bonds1

About 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 1488921) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID1488921
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(C)c2=S)cc1
InChIInChI=1S/C10H11N3S/c1-8-3-5-9(6-4-8)13-7-11-12(2)10(13)14/h3-7H,1-2H3
InChIKeyMCXQIHVLMGGFBH-UHFFFAOYSA-N
XLogP2.25
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.25
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-(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione (CID 1488921) is 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccc(-n2cnn(C)c2=S)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is MCXQIHVLMGGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-8-3-5-9(6-4-8)13-7-11-12(2)10(13)14/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione?
2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 205.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 1488921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).