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

C14H13F3N4OS2 — CID 71660292

IUPAC4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3
InChIKeyFVYIJFNOALHYID-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.99
Rot. Bonds5

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

4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 71660292) has the molecular formula C14H13F3N4OS2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
PubChem CID71660292
Molecular FormulaC14H13F3N4OS2
Molecular Weight374.41 g/mol
Exact Mass374.05
IUPAC Name4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3
InChIKeyFVYIJFNOALHYID-UHFFFAOYSA-N
XLogP3.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.99
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-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one (CID 71660292) is 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-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-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one is CCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is FVYIJFNOALHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-(6-fluoro-2-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 374.41 g/mol, XLogP of 3.99, 5 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-propylsulfanyl-1,3-benzothiazol-5-yl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71660292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).