3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C5H4ClN5OS2 — CID 62897337

IUPAC3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nsnc2Cl)n[nH]c1=O
InChIInChI=1S/C5H4ClN5OS2/c1-11-4(12)7-8-5(11)13-3-2(6)9-14-10-3/h1H3,(H,7,12)
InChIKeyVEBWHTYOFKYDEP-UHFFFAOYSA-N
MW249.71 g/mol
LogP0.76
Rot. Bonds2

About 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62897337) has the molecular formula C5H4ClN5OS2 and a molecular weight of 249.71 g/mol. Its IUPAC name is 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62897337
Molecular FormulaC5H4ClN5OS2
Molecular Weight249.71 g/mol
Exact Mass248.95
IUPAC Name3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nsnc2Cl)n[nH]c1=O
InChIInChI=1S/C5H4ClN5OS2/c1-11-4(12)7-8-5(11)13-3-2(6)9-14-10-3/h1H3,(H,7,12)
InChIKeyVEBWHTYOFKYDEP-UHFFFAOYSA-N
XLogP0.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62897337) is 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nsnc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VEBWHTYOFKYDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5OS2/c1-11-4(12)7-8-5(11)13-3-2(6)9-14-10-3/h1H3,(H,7,12).
What are the key properties of 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 249.71 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62897337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).