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

C11H13ClF3N3OS — CID 114440390

IUPAC4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCS2)cnn1CC(F)(F)F
InChIInChI=1S/C11H13ClF3N3OS/c12-9-8(16-4-7-2-1-3-20-7)5-17-18(10(9)19)6-11(13,14)15/h5,7,16H,1-4,6H2
InChIKeyNRQWVRKKEQLNNN-UHFFFAOYSA-N
MW327.76 g/mol
LogP2.77
Rot. Bonds4

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

4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114440390) has the molecular formula C11H13ClF3N3OS and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114440390
Molecular FormulaC11H13ClF3N3OS
Molecular Weight327.76 g/mol
Exact Mass327.04
IUPAC Name4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCS2)cnn1CC(F)(F)F
InChIInChI=1S/C11H13ClF3N3OS/c12-9-8(16-4-7-2-1-3-20-7)5-17-18(10(9)19)6-11(13,14)15/h5,7,16H,1-4,6H2
InChIKeyNRQWVRKKEQLNNN-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103063561
4-chloro-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104973109
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104966727
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114440390) is 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCS2)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NRQWVRKKEQLNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3OS/c12-9-8(16-4-7-2-1-3-20-7)5-17-18(10(9)19)6-11(13,14)15/h5,7,16H,1-4,6H2.
What are the key properties of 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 327.76 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114440390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).