4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one

C9H11N3O3S — CID 9346293

IUPAC4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1OCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H11N3O3S/c13-7-6(3-4-15-7)16-9-11-10-8(14)12(9)5-1-2-5/h5-6H,1-4H2,(H,10,14)/t6-/m0/s1
InChIKeyIXTRHJVFGAMLIL-LURJTMIESA-N
MW241.27 g/mol
LogP0.31
Rot. Bonds3

About 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9346293) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9346293
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1OCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H11N3O3S/c13-7-6(3-4-15-7)16-9-11-10-8(14)12(9)5-1-2-5/h5-6H,1-4H2,(H,10,14)/t6-/m0/s1
InChIKeyIXTRHJVFGAMLIL-LURJTMIESA-N
XLogP0.31
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 9346293) is 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one is O=C1OCC[C@@H]1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is IXTRHJVFGAMLIL-LURJTMIESA-N. The full InChI is InChI=1S/C9H11N3O3S/c13-7-6(3-4-15-7)16-9-11-10-8(14)12(9)5-1-2-5/h5-6H,1-4H2,(H,10,14)/t6-/m0/s1.
What are the key properties of 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 241.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(3S)-2-oxooxolan-3-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).