5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C11H12F2N4OS — CID 60733572

IUPAC5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1ccccc1OC(F)F
InChIInChI=1S/C11H12F2N4OS/c1-17-10(14)15-16-11(17)19-6-7-4-2-3-5-8(7)18-9(12)13/h2-5,9H,6H2,1H3,(H2,14,15)
InChIKeyFXGLUULNHOSRRU-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.29
Rot. Bonds5

About 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 60733572) has the molecular formula C11H12F2N4OS and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID60733572
Molecular FormulaC11H12F2N4OS
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1ccccc1OC(F)F
InChIInChI=1S/C11H12F2N4OS/c1-17-10(14)15-16-11(17)19-6-7-4-2-3-5-8(7)18-9(12)13/h2-5,9H,6H2,1H3,(H2,14,15)
InChIKeyFXGLUULNHOSRRU-UHFFFAOYSA-N
XLogP2.29
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 60733572) is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1ccccc1OC(F)F.
What is the InChIKey of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is FXGLUULNHOSRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4OS/c1-17-10(14)15-16-11(17)19-6-7-4-2-3-5-8(7)18-9(12)13/h2-5,9H,6H2,1H3,(H2,14,15).
What are the key properties of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 286.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 60733572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).