5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide

C11H13N5S — CID 10824397

IUPAC5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C)cc2)nc1N
InChIInChI=1S/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)
InChIKeyMUQBRJCSKKSVRS-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.19
Rot. Bonds1

About 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide

5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide (PubChem CID 10824397) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide
PubChem CID10824397
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C)cc2)nc1N
InChIInChI=1S/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15)
InChIKeyMUQBRJCSKKSVRS-UHFFFAOYSA-N
XLogP1.19
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide (CID 10824397) is 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(C)cc2)nc1N.
What is the InChIKey of 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide?
The InChIKey is MUQBRJCSKKSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-7-3-5-8(6-4-7)9-14-10(12)16(15-9)11(17)13-2/h3-6H,1-2H3,(H,13,17)(H2,12,14,15).
What are the key properties of 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide?
5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide has a molecular weight of 247.33 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10824397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).