N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide

C5H9N5S — CID 10749697

IUPACN-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1ncnc1NC
InChIInChI=1S/C5H9N5S/c1-6-4-8-3-9-10(4)5(11)7-2/h3H,1-2H3,(H,7,11)(H,6,8,9)
InChIKeyOREDJXCHJHYEJB-UHFFFAOYSA-N
MW171.23 g/mol
LogP-0.33
Rot. Bonds1

About N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide

N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide (PubChem CID 10749697) has the molecular formula C5H9N5S and a molecular weight of 171.23 g/mol. Its IUPAC name is N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide
PubChem CID10749697
Molecular FormulaC5H9N5S
Molecular Weight171.23 g/mol
Exact Mass171.06
IUPAC NameN-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1ncnc1NC
InChIInChI=1S/C5H9N5S/c1-6-4-8-3-9-10(4)5(11)7-2/h3H,1-2H3,(H,7,11)(H,6,8,9)
InChIKeyOREDJXCHJHYEJB-UHFFFAOYSA-N
XLogP-0.33
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 5-0.33
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 N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide?
The IUPAC name of N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide (CID 10749697) is N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide is CNC(=S)n1ncnc1NC.
What is the InChIKey of N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide?
The InChIKey is OREDJXCHJHYEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5S/c1-6-4-8-3-9-10(4)5(11)7-2/h3H,1-2H3,(H,7,11)(H,6,8,9).
What are the key properties of N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide?
N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide has a molecular weight of 171.23 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(methylamino)-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10749697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).