3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H12F2N4OS — CID 55129278

IUPAC3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C11H12F2N4OS/c1-5(2)17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-5H,14H2,1-2H3,(H,15,18)
InChIKeyDDGGSHLYOVFHQE-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.16
Rot. Bonds3

About 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55129278) has the molecular formula C11H12F2N4OS and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55129278
Molecular FormulaC11H12F2N4OS
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C11H12F2N4OS/c1-5(2)17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-5H,14H2,1-2H3,(H,15,18)
InChIKeyDDGGSHLYOVFHQE-UHFFFAOYSA-N
XLogP2.16
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55129278) is 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O.
What is the InChIKey of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is DDGGSHLYOVFHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4OS/c1-5(2)17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-5H,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 286.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).