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

C13H14F3N3O2S — CID 33131001

IUPAC4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(OC(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14F3N3O2S/c1-2-7-19-11(20)17-18-12(19)22-8-9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20)
InChIKeyUERQOZQLIIFBIR-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds6

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

4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 33131001) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID33131001
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(OC(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14F3N3O2S/c1-2-7-19-11(20)17-18-12(19)22-8-9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20)
InChIKeyUERQOZQLIIFBIR-UHFFFAOYSA-N
XLogP3.17
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 33131001) is 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(OC(F)(F)F)cc2)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UERQOZQLIIFBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-2-7-19-11(20)17-18-12(19)22-8-9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20).
What are the key properties of 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 333.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 33131001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).