4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one

C7H10F3N3O2S — CID 63899419

IUPAC4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H10F3N3O2S/c1-2-13-5(15)11-12-6(13)16-3-4(14)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,15)
InChIKeyHSMOKAVMEKLRGS-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.61
Rot. Bonds4

About 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 63899419) has the molecular formula C7H10F3N3O2S and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID63899419
Molecular FormulaC7H10F3N3O2S
Molecular Weight257.24 g/mol
Exact Mass257.04
IUPAC Name4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H10F3N3O2S/c1-2-13-5(15)11-12-6(13)16-3-4(14)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,15)
InChIKeyHSMOKAVMEKLRGS-UHFFFAOYSA-N
XLogP0.61
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 63899419) is 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(O)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is HSMOKAVMEKLRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2S/c1-2-13-5(15)11-12-6(13)16-3-4(14)7(8,9)10/h4,14H,2-3H2,1H3,(H,11,15).
What are the key properties of 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 257.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63899419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).