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

C10H11N3S — CID 702153

IUPAC4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C10H11N3S/c1-7-3-5-8(6-4-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKeyMYBRNSIBHZNBGY-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.45
Rot. Bonds1

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

4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 702153) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID702153
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C10H11N3S/c1-7-3-5-8(6-4-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
InChIKeyMYBRNSIBHZNBGY-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 702153) is 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MYBRNSIBHZNBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-7-3-5-8(6-4-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14).
What are the key properties of 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 205.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 702153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).