1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone

C20H14F2N4O3S — CID 159516665

IUPAC1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1
InChIInChI=1S/C20H14F2N4O3S/c21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13/h1-9,27H,10-11H2
InChIKeyXESKNJFYFLPMTG-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.59
Rot. Bonds7

About 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone

1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone (PubChem CID 159516665) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
PubChem CID159516665
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1
InChIInChI=1S/C20H14F2N4O3S/c21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13/h1-9,27H,10-11H2
InChIKeyXESKNJFYFLPMTG-UHFFFAOYSA-N
XLogP3.59
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone with MolForge

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Launch Full Analysis

Related Compounds

probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-[5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2482316
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 5389585
4-[4-Furan-2-ylmethyl-5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyridine
CID 644521
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
2-[[4-(Furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 662262
1-(biphenyl-4-yl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 662563
2-[5-[(2-Chlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 662723

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone (CID 159516665) is 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone is O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
The InChIKey is XESKNJFYFLPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13/h1-9,27H,10-11H2.
What are the key properties of 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone?
1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone has a molecular weight of 428.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 159516665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).