1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

C21H17F2N3OS2 — CID 60500005

IUPAC1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOC(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C21H17F2N3OS2/c22-16-9-4-10-17(23)20(16)18(27)13-29-21-25-24-19(12-15-8-5-11-28-15)26(21)14-6-2-1-3-7-14/h1-11,18,27H,12-13H2
InChIKeySHDBOWHMCRPFAV-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.02
Rot. Bonds7

About 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol

1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 60500005) has the molecular formula C21H17F2N3OS2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID60500005
Molecular FormulaC21H17F2N3OS2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOC(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C21H17F2N3OS2/c22-16-9-4-10-17(23)20(16)18(27)13-29-21-25-24-19(12-15-8-5-11-28-15)26(21)14-6-2-1-3-7-14/h1-11,18,27H,12-13H2
InChIKeySHDBOWHMCRPFAV-UHFFFAOYSA-N
XLogP5.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51330306
1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 60500006
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 27737642
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38117858
1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112770581
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55363441
1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2972997
(2R)-N-(methylcarbamoyl)-2-phenyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208897
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 78894735
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 60500005) is 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is OC(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is SHDBOWHMCRPFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3OS2/c22-16-9-4-10-17(23)20(16)18(27)13-29-21-25-24-19(12-15-8-5-11-28-15)26(21)14-6-2-1-3-7-14/h1-11,18,27H,12-13H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 429.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 60500005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).