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

C9H8F2N4OS — CID 62897320

IUPAC3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C9H8F2N4OS/c1-15-8(16)13-14-9(15)17-7-5(12)3-2-4(10)6(7)11/h2-3H,12H2,1H3,(H,13,16)
InChIKeyDDHGKNHQLALDPP-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.12
Rot. Bonds2

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

3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62897320) has the molecular formula C9H8F2N4OS and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62897320
Molecular FormulaC9H8F2N4OS
Molecular Weight258.25 g/mol
Exact Mass258.04
IUPAC Name3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O
InChIInChI=1S/C9H8F2N4OS/c1-15-8(16)13-14-9(15)17-7-5(12)3-2-4(10)6(7)11/h2-3H,12H2,1H3,(H,13,16)
InChIKeyDDHGKNHQLALDPP-UHFFFAOYSA-N
XLogP1.12
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.12
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

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CID 62882659

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62897320) is 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2c(N)ccc(F)c2F)n[nH]c1=O.
What is the InChIKey of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is DDHGKNHQLALDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4OS/c1-15-8(16)13-14-9(15)17-7-5(12)3-2-4(10)6(7)11/h2-3H,12H2,1H3,(H,13,16).
What are the key properties of 3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-amino-2,3-difluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.25 g/mol, XLogP of 1.12, 2 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62897320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).