4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one

C8H13N3OS — CID 20731869

IUPAC4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one
SMILESCCn1nc(SC)n(C2CC2)c1=O
InChIInChI=1S/C8H13N3OS/c1-3-10-8(12)11(6-4-5-6)7(9-10)13-2/h6H,3-5H2,1-2H3
InChIKeyCJFRFXQLYGLALK-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.12
Rot. Bonds3

About 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one

4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one (PubChem CID 20731869) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one
PubChem CID20731869
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one
SMILESCCn1nc(SC)n(C2CC2)c1=O
InChIInChI=1S/C8H13N3OS/c1-3-10-8(12)11(6-4-5-6)7(9-10)13-2/h6H,3-5H2,1-2H3
InChIKeyCJFRFXQLYGLALK-UHFFFAOYSA-N
XLogP1.12
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one (CID 20731869) is 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one is CCn1nc(SC)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one?
The InChIKey is CJFRFXQLYGLALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-10-8(12)11(6-4-5-6)7(9-10)13-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one?
4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one has a molecular weight of 199.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-ethyl-5-methylsulfanyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20731869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).