1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one

C12H11ClFN3OS2 — CID 68730271

IUPAC1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILESO=c1s/c(=N\c2cc(S)c(Cl)cc2F)n2n1CCCC2
InChIInChI=1S/C12H11ClFN3OS2/c13-7-5-8(14)9(6-10(7)19)15-11-16-3-1-2-4-17(16)12(18)20-11/h5-6,19H,1-4H2/b15-11-
InChIKeyRQOMONFJGBRCSU-PTNGSMBKSA-N
MW331.83 g/mol
LogP2.82
Rot. Bonds1

About 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one

1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one (PubChem CID 68730271) has the molecular formula C12H11ClFN3OS2 and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
PubChem CID68730271
Molecular FormulaC12H11ClFN3OS2
Molecular Weight331.83 g/mol
Exact Mass331.00
IUPAC Name1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one
SMILESO=c1s/c(=N\c2cc(S)c(Cl)cc2F)n2n1CCCC2
InChIInChI=1S/C12H11ClFN3OS2/c13-7-5-8(14)9(6-10(7)19)15-11-16-3-1-2-4-17(16)12(18)20-11/h5-6,19H,1-4H2/b15-11-
InChIKeyRQOMONFJGBRCSU-PTNGSMBKSA-N
XLogP2.82
TPSA39.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The IUPAC name of 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one (CID 68730271) is 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is O=c1s/c(=N\c2cc(S)c(Cl)cc2F)n2n1CCCC2.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
The InChIKey is RQOMONFJGBRCSU-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H11ClFN3OS2/c13-7-5-8(14)9(6-10(7)19)15-11-16-3-1-2-4-17(16)12(18)20-11/h5-6,19H,1-4H2/b15-11-.
What are the key properties of 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one?
1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one has a molecular weight of 331.83 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-sulfanylphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one is sourced from PubChem (CID 68730271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).