N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide

C24H23ClN6O2S — CID 18562908

IUPACN-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C24H23ClN6O2S/c1-16-6-8-17(9-7-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-18-4-2-3-5-19(18)25/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyRVOCZEBYULFHLF-UHFFFAOYSA-N
MW495.01 g/mol
LogP3.47
Rot. Bonds9

About N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide

N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 18562908) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
PubChem CID18562908
Molecular FormulaC24H23ClN6O2S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC NameN-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C24H23ClN6O2S/c1-16-6-8-17(9-7-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-18-4-2-3-5-19(18)25/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32)
InChIKeyRVOCZEBYULFHLF-UHFFFAOYSA-N
XLogP3.47
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900652
N-[(2-chlorophenyl)methyl]-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815111
4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 12006042
N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819641
N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562881
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935566
4-fluoro-N-[2-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819640
N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
CID 7207571
N-[2-[6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 18562991
methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (CID 18562908) is N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1.
What is the InChIKey of N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is RVOCZEBYULFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-16-6-8-17(9-7-16)24(33)26-13-12-21-29-28-20-10-11-23(30-31(20)21)34-15-22(32)27-14-18-4-2-3-5-19(18)25/h2-11H,12-15H2,1H3,(H,26,33)(H,27,32).
What are the key properties of N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide?
N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 495.01 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 18562908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).