3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C15H14FN3O4S2 — CID 2814139

IUPAC3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C15H14FN3O4S2/c16-11-3-5-13(6-4-11)25(21,22)9-8-24-15-18-17-14(20)19(15)10-12-2-1-7-23-12/h1-7H,8-10H2,(H,17,20)
InChIKeyYHWJWPMLXGMNKP-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.92
Rot. Bonds7

About 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 2814139) has the molecular formula C15H14FN3O4S2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID2814139
Molecular FormulaC15H14FN3O4S2
Molecular Weight383.43 g/mol
Exact Mass383.04
IUPAC Name3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1Cc1ccco1
InChIInChI=1S/C15H14FN3O4S2/c16-11-3-5-13(6-4-11)25(21,22)9-8-24-15-18-17-14(20)19(15)10-12-2-1-7-23-12/h1-7H,8-10H2,(H,17,20)
InChIKeyYHWJWPMLXGMNKP-UHFFFAOYSA-N
XLogP1.92
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-[(1R)-1-phenylethyl]-1H-1,2,4-triazol-5-one
CID 6976018
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2813967
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883200
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3869225
3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 60519726
2-[6-fluoro-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 62376191
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole
CID 112771264
2-(4-fluorophenyl)sulfonyl-1-(furan-2-yl)ethanone
CID 64643102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 2814139) is 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1Cc1ccco1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YHWJWPMLXGMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4S2/c16-11-3-5-13(6-4-11)25(21,22)9-8-24-15-18-17-14(20)19(15)10-12-2-1-7-23-12/h1-7H,8-10H2,(H,17,20).
What are the key properties of 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 383.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).