4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C10H11ClF3N3OS — CID 103063561

IUPAC4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCSC2)cnn1CC(F)(F)F
InChIInChI=1S/C10H11ClF3N3OS/c11-8-7(16-6-1-2-19-4-6)3-15-17(9(8)18)5-10(12,13)14/h3,6,16H,1-2,4-5H2
InChIKeyPONTZPLACIWAIZ-UHFFFAOYSA-N
MW313.73 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 103063561) has the molecular formula C10H11ClF3N3OS and a molecular weight of 313.73 g/mol. Its IUPAC name is 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID103063561
Molecular FormulaC10H11ClF3N3OS
Molecular Weight313.73 g/mol
Exact Mass313.03
IUPAC Name4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCSC2)cnn1CC(F)(F)F
InChIInChI=1S/C10H11ClF3N3OS/c11-8-7(16-6-1-2-19-4-6)3-15-17(9(8)18)5-10(12,13)14/h3,6,16H,1-2,4-5H2
InChIKeyPONTZPLACIWAIZ-UHFFFAOYSA-N
XLogP2.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104966727
4-chloro-2-methyl-5-(thiolan-3-ylamino)pyridazin-3-one
CID 103704352
4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114440390
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one
CID 114443013
4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114630270
4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
CID 114442995
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 103063561) is 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCSC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is PONTZPLACIWAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3OS/c11-8-7(16-6-1-2-19-4-6)3-15-17(9(8)18)5-10(12,13)14/h3,6,16H,1-2,4-5H2.
What are the key properties of 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 313.73 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 103063561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).