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

C10H13ClF3N3OS — CID 114438289

IUPAC4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H13ClF3N3OS/c1-19-4-2-3-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h5,15H,2-4,6H2,1H3
InChIKeyKHFHFJGBGGDYNA-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.62
Rot. Bonds6

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

4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114438289) has the molecular formula C10H13ClF3N3OS and a molecular weight of 315.75 g/mol. Its IUPAC name is 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114438289
Molecular FormulaC10H13ClF3N3OS
Molecular Weight315.75 g/mol
Exact Mass315.04
IUPAC Name4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCSCCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H13ClF3N3OS/c1-19-4-2-3-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h5,15H,2-4,6H2,1H3
InChIKeyKHFHFJGBGGDYNA-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441611
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114438289) is 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CSCCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KHFHFJGBGGDYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3OS/c1-19-4-2-3-15-7-5-16-17(6-10(12,13)14)9(18)8(7)11/h5,15H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 315.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114438289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).