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

C15H15F3N4OS2 — CID 71660294

IUPAC2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3
InChIKeyYTTCDIQBJDTVMB-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.38
Rot. Bonds6

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

2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 71660294) has the molecular formula C15H15F3N4OS2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID71660294
Molecular FormulaC15H15F3N4OS2
Molecular Weight388.44 g/mol
Exact Mass388.06
IUPAC Name2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3
InChIKeyYTTCDIQBJDTVMB-UHFFFAOYSA-N
XLogP4.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 71660294) is 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is CCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is YTTCDIQBJDTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS2/c1-3-4-5-24-14-19-10-7-11(9(16)6-12(10)25-14)22-15(23)21(13(17)18)8(2)20-22/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 388.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanyl-6-fluoro-1,3-benzothiazol-5-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71660294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).