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

C10H11N3S — CID 2950756

IUPAC3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C10H11N3S/c1-7-3-5-9(6-4-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
InChIKeyAMEOKRGVIFDWLE-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.55
Rot. Bonds1

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

3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2950756) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2950756
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C10H11N3S/c1-7-3-5-9(6-4-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
InChIKeyAMEOKRGVIFDWLE-UHFFFAOYSA-N
XLogP2.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.55
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 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2950756) is 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C)n[nH]c2=S)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AMEOKRGVIFDWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-7-3-5-9(6-4-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14).
What are the key properties of 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 205.29 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2950756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).