4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C7H10N6OS — CID 80686363

IUPAC4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCn1cnc(CCn2c(=O)[nH][nH]c2=S)n1
InChIInChI=1S/C7H10N6OS/c1-12-4-8-5(11-12)2-3-13-6(14)9-10-7(13)15/h4H,2-3H2,1H3,(H,9,14)(H,10,15)
InChIKeyBOCFHVOMWRVXFW-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.39
Rot. Bonds3

About 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 80686363) has the molecular formula C7H10N6OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID80686363
Molecular FormulaC7H10N6OS
Molecular Weight226.26 g/mol
Exact Mass226.06
IUPAC Name4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCn1cnc(CCn2c(=O)[nH][nH]c2=S)n1
InChIInChI=1S/C7H10N6OS/c1-12-4-8-5(11-12)2-3-13-6(14)9-10-7(13)15/h4H,2-3H2,1H3,(H,9,14)(H,10,15)
InChIKeyBOCFHVOMWRVXFW-UHFFFAOYSA-N
XLogP-0.39
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.39
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 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 80686363) is 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is Cn1cnc(CCn2c(=O)[nH][nH]c2=S)n1.
What is the InChIKey of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is BOCFHVOMWRVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6OS/c1-12-4-8-5(11-12)2-3-13-6(14)9-10-7(13)15/h4H,2-3H2,1H3,(H,9,14)(H,10,15).
What are the key properties of 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 226.26 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 80686363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).