3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine

C5H10N4O2S2 — CID 47096857

IUPAC3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)CCSc1n[nH]c(N)n1
InChIInChI=1S/C5H10N4O2S2/c1-13(10,11)3-2-12-5-7-4(6)8-9-5/h2-3H2,1H3,(H3,6,7,8,9)
InChIKeyCTOYDYOACSJWEJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.48
Rot. Bonds4

About 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 47096857) has the molecular formula C5H10N4O2S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID47096857
Molecular FormulaC5H10N4O2S2
Molecular Weight222.29 g/mol
Exact Mass222.02
IUPAC Name3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)CCSc1n[nH]c(N)n1
InChIInChI=1S/C5H10N4O2S2/c1-13(10,11)3-2-12-5-7-4(6)8-9-5/h2-3H2,1H3,(H3,6,7,8,9)
InChIKeyCTOYDYOACSJWEJ-UHFFFAOYSA-N
XLogP-0.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 47096857) is 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine is CS(=O)(=O)CCSc1n[nH]c(N)n1.
What is the InChIKey of 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is CTOYDYOACSJWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O2S2/c1-13(10,11)3-2-12-5-7-4(6)8-9-5/h2-3H2,1H3,(H3,6,7,8,9).
What are the key properties of 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 222.29 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 47096857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).