4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one

C12H9F3N4OS2 — CID 71660291

IUPAC4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
SMILESCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3
InChIKeyAYHHQWWTDIFPCB-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.21
Rot. Bonds3

About 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one

4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 71660291) has the molecular formula C12H9F3N4OS2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
PubChem CID71660291
Molecular FormulaC12H9F3N4OS2
Molecular Weight346.36 g/mol
Exact Mass346.02
IUPAC Name4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
SMILESCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3
InChIKeyAYHHQWWTDIFPCB-UHFFFAOYSA-N
XLogP3.21
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one (CID 71660291) is 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one is CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is AYHHQWWTDIFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS2/c1-5-17-19(12(20)18(5)10(14)15)8-4-7-9(3-6(8)13)22-11(16-7)21-2/h3-4,10H,1-2H3.
What are the key properties of 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 346.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(6-fluoro-2-methylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71660291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).