1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H9F2N3O2S — CID 2387951

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O2S/c12-10(13)18-8-3-1-7(2-4-8)9(17)5-19-11-14-6-15-16-11/h1-4,6,10H,5H2,(H,14,15,16)
InChIKeyUTCBGMKRKUFRMH-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2387951) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2387951
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O2S/c12-10(13)18-8-3-1-7(2-4-8)9(17)5-19-11-14-6-15-16-11/h1-4,6,10H,5H2,(H,14,15,16)
InChIKeyUTCBGMKRKUFRMH-UHFFFAOYSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
1-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 585545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2339907
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
1-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(4-phenoxyphenyl)ethanone
CID 2241597
1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
CID 2402666
1-(4-Methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162643179

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2387951) is 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UTCBGMKRKUFRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-10(13)18-8-3-1-7(2-4-8)9(17)5-19-11-14-6-15-16-11/h1-4,6,10H,5H2,(H,14,15,16).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 285.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2387951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).