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

C13H14F3N3OS — CID 27281219

IUPAC4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(C(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-11(20)17-18-12(19)21-8-9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20)
InChIKeySEVWDXXXMFUEJT-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.29
Rot. Bonds5

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

4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 27281219) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID27281219
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(C(F)(F)F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14F3N3OS/c1-2-7-19-11(20)17-18-12(19)21-8-9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20)
InChIKeySEVWDXXXMFUEJT-UHFFFAOYSA-N
XLogP3.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 27281219) is 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(C(F)(F)F)cc2)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SEVWDXXXMFUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-7-19-11(20)17-18-12(19)21-8-9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,20).
What are the key properties of 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 317.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 27281219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).