1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H13F2N3O2S — CID 39028025

IUPAC1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(/C=C/c2nc(SCC(=O)c3ccc(F)c(F)c3)n[nH]2)o1
InChIInChI=1S/C17H13F2N3O2S/c1-10-2-4-12(24-10)5-7-16-20-17(22-21-16)25-9-15(23)11-3-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H,20,21,22)/b7-5+
InChIKeyZVADWQLBUZWLEM-FNORWQNLSA-N
MW361.37 g/mol
LogP4.13
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 39028025) has the molecular formula C17H13F2N3O2S and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID39028025
Molecular FormulaC17H13F2N3O2S
Molecular Weight361.37 g/mol
Exact Mass361.07
IUPAC Name1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(/C=C/c2nc(SCC(=O)c3ccc(F)c(F)c3)n[nH]2)o1
InChIInChI=1S/C17H13F2N3O2S/c1-10-2-4-12(24-10)5-7-16-20-17(22-21-16)25-9-15(23)11-3-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H,20,21,22)/b7-5+
InChIKeyZVADWQLBUZWLEM-FNORWQNLSA-N
XLogP4.13
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 39028041
N-carbamoyl-3-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18269654
1-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896527
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24619367
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60627076
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24619432
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 18145518
6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
CID 18275467
N-(furan-2-ylmethyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145488
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18145498
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24619357

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 39028025) is 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(/C=C/c2nc(SCC(=O)c3ccc(F)c(F)c3)n[nH]2)o1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZVADWQLBUZWLEM-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13F2N3O2S/c1-10-2-4-12(24-10)5-7-16-20-17(22-21-16)25-9-15(23)11-3-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H,20,21,22)/b7-5+.
What are the key properties of 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 361.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 39028025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).