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

C11H12F2N4OS — CID 62883546

IUPAC3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C11H12F2N4OS/c1-2-5-17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-4H,2,5,14H2,1H3,(H,15,18)
InChIKeyVXYDTMQFBWIDFQ-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.99
Rot. Bonds4

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

3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62883546) 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-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62883546
Molecular FormulaC11H12F2N4OS
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C11H12F2N4OS/c1-2-5-17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-4H,2,5,14H2,1H3,(H,15,18)
InChIKeyVXYDTMQFBWIDFQ-UHFFFAOYSA-N
XLogP1.99
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 18129041
CID 18129041
CID 41372732
CID 41372732
CID 55128896
CID 55128896
CID 55128942
CID 55128942
CID 55128991
CID 55128991
CID 55129039
CID 55129039
CID 55129136
CID 55129136
CID 55129278
CID 55129278
CID 55129279
CID 55129279
CID 62882118
CID 62882118
CID 62882302
CID 62882302
CID 62882307
CID 62882307

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62883546) is 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O.
What is the InChIKey of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is VXYDTMQFBWIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4OS/c1-2-5-17-10(18)15-16-11(17)19-9-7(14)4-3-6(12)8(9)13/h3-4H,2,5,14H2,1H3,(H,15,18).
What are the key properties of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 286.31 g/mol, XLogP of 1.99, 4 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).