2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

C12H12F2N4O2S — CID 4812953

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C12H12F2N4O2S/c1-6-2-3-9(20-10(13)14)7(4-6)8(19)5-21-12-16-11(15)17-18-12/h2-4,10H,5H2,1H3,(H3,15,16,17,18)
InChIKeyIGSLJLNVSLFSHT-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.27
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone (PubChem CID 4812953) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
PubChem CID4812953
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
SMILESCc1ccc(OC(F)F)c(C(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C12H12F2N4O2S/c1-6-2-3-9(20-10(13)14)7(4-6)8(19)5-21-12-16-11(15)17-18-12/h2-4,10H,5H2,1H3,(H3,15,16,17,18)
InChIKeyIGSLJLNVSLFSHT-UHFFFAOYSA-N
XLogP2.27
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone with MolForge

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Related Compounds

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-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(4-phenoxyphenyl)ethanone
CID 2241597
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-4-one
CID 72204289
1-(4-methoxy-3-methylphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 715309
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
CID 155542079
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 712816
1-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2420708
1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17447991
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 17555548

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone (CID 4812953) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone is Cc1ccc(OC(F)F)c(C(=O)CSc2n[nH]c(N)n2)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
The InChIKey is IGSLJLNVSLFSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c1-6-2-3-9(20-10(13)14)7(4-6)8(19)5-21-12-16-11(15)17-18-12/h2-4,10H,5H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone has a molecular weight of 314.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone is sourced from PubChem (CID 4812953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).