3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C11H11F3N4OS — CID 62883539

IUPAC3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C11H11F3N4OS/c1-2-18-9(19)16-17-10(18)20-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,19)
InChIKeyJWQSOXVDWRAIBK-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.34
Rot. Bonds3

About 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883539) has the molecular formula C11H11F3N4OS and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883539
Molecular FormulaC11H11F3N4OS
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Name3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C11H11F3N4OS/c1-2-18-9(19)16-17-10(18)20-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,19)
InChIKeyJWQSOXVDWRAIBK-UHFFFAOYSA-N
XLogP2.34
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883539) is 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(N)cc2C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is JWQSOXVDWRAIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS/c1-2-18-9(19)16-17-10(18)20-8-4-3-6(15)5-7(8)11(12,13)14/h3-5H,2,15H2,1H3,(H,16,19).
What are the key properties of 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).