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

C11H10N6S — CID 10515355

IUPAC5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C#N)cc2)nc1N
InChIInChI=1S/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyVQBYNTMUWHUSJX-UHFFFAOYSA-N
MW258.31 g/mol
LogP0.75
Rot. Bonds1

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

5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10515355) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10515355
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(C#N)cc2)nc1N
InChIInChI=1S/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyVQBYNTMUWHUSJX-UHFFFAOYSA-N
XLogP0.75
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10515355) is 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(C#N)cc2)nc1N.
What is the InChIKey of 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is VQBYNTMUWHUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16).
What are the key properties of 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 258.31 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-cyanophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10515355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).