ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C5H11N3OS — CID 143577200

IUPACethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H5N3OS.C2H6/c1-8-3-4-2(7)5-6-3;1-2/h1H3,(H2,4,5,6,7);1-2H3
InChIKeyJAJKTFYFPZSIQU-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.85
Rot. Bonds1

About ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 143577200) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID143577200
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Nameethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CSc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H5N3OS.C2H6/c1-8-3-4-2(7)5-6-3;1-2/h1H3,(H2,4,5,6,7);1-2H3
InChIKeyJAJKTFYFPZSIQU-UHFFFAOYSA-N
XLogP0.85
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 143577200) is ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is CC.CSc1n[nH]c(=O)[nH]1.
What is the InChIKey of ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JAJKTFYFPZSIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3OS.C2H6/c1-8-3-4-2(7)5-6-3;1-2/h1H3,(H2,4,5,6,7);1-2H3.
What are the key properties of ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 161.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 143577200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).