4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C14H17F2N3O2S — CID 30209003

IUPAC4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C14H17F2N3O2S/c1-2-3-8-19-13(20)17-18-14(19)22-9-10-6-4-5-7-11(10)21-12(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyNVOSSNYRRPIQSV-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.27
Rot. Bonds8

About 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 30209003) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID30209003
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCc2ccccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C14H17F2N3O2S/c1-2-3-8-19-13(20)17-18-14(19)22-9-10-6-4-5-7-11(10)21-12(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyNVOSSNYRRPIQSV-UHFFFAOYSA-N
XLogP3.27
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 30209003) is 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCCn1c(SCc2ccccc2OC(F)F)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NVOSSNYRRPIQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-2-3-8-19-13(20)17-18-14(19)22-9-10-6-4-5-7-11(10)21-12(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,17,20).
What are the key properties of 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 329.37 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 30209003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).