4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

C10H13N3O2S — CID 60709506

IUPAC4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C10H13N3O2S/c14-7-3-4-8(5-7)16-10-12-11-9(15)13(10)6-1-2-6/h6,8H,1-5H2,(H,11,15)
InChIKeyROEATKRFRVPWCJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.12
Rot. Bonds3

About 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60709506) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60709506
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C1CCC(Sc2n[nH]c(=O)n2C2CC2)C1
InChIInChI=1S/C10H13N3O2S/c14-7-3-4-8(5-7)16-10-12-11-9(15)13(10)6-1-2-6/h6,8H,1-5H2,(H,11,15)
InChIKeyROEATKRFRVPWCJ-UHFFFAOYSA-N
XLogP1.12
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 60709506) is 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is O=C1CCC(Sc2n[nH]c(=O)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is ROEATKRFRVPWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-7-3-4-8(5-7)16-10-12-11-9(15)13(10)6-1-2-6/h6,8H,1-5H2,(H,11,15).
What are the key properties of 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 239.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-oxocyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).