1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone

C9H13F2N3OS — CID 164663103

IUPAC1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone
SMILESCCSCCCn1cc(C(=O)C(F)F)nn1
InChIInChI=1S/C9H13F2N3OS/c1-2-16-5-3-4-14-6-7(12-13-14)8(15)9(10)11/h6,9H,2-5H2,1H3
InChIKeyWUARCNJLSKTPFA-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.87
Rot. Bonds7

About 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone

1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone (PubChem CID 164663103) has the molecular formula C9H13F2N3OS and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone
PubChem CID164663103
Molecular FormulaC9H13F2N3OS
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone
SMILESCCSCCCn1cc(C(=O)C(F)F)nn1
InChIInChI=1S/C9H13F2N3OS/c1-2-16-5-3-4-14-6-7(12-13-14)8(15)9(10)11/h6,9H,2-5H2,1H3
InChIKeyWUARCNJLSKTPFA-UHFFFAOYSA-N
XLogP1.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 14914702
Ethanone, 1-[1-(1-methylethyl)-1H-1,2,3-triazol-4-yl]-
CID 14914703
1-(1-propyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 89778081
1-[1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 72218174
1-[1-(3,3-Dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55091902
1-[1-[2-(Diethylamino)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 55092057
2,2,2-Trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
CID 55092660
2,2,2-Trifluoro-1-[1-(3-methylbutyl)triazol-4-yl]ethanone
CID 55208727
2,2,2-Trifluoro-1-(1-pentyltriazol-4-yl)ethanone
CID 55210206
2,2,2-Trifluoro-1-[1-(2-methylbutyl)triazol-4-yl]ethanone
CID 62579790
1-(1-Ethyltriazol-4-yl)-2,2,2-trifluoroethanone
CID 62579973
1-[1-(2,2-Difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579982

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone (CID 164663103) is 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone is CCSCCCn1cc(C(=O)C(F)F)nn1.
What is the InChIKey of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone?
The InChIKey is WUARCNJLSKTPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3OS/c1-2-16-5-3-4-14-6-7(12-13-14)8(15)9(10)11/h6,9H,2-5H2,1H3.
What are the key properties of 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone?
1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone has a molecular weight of 249.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfanylpropyl)triazol-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 164663103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).