2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide

C19H16ClN5O3S — CID 50785445

IUPAC2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NCc1ccco1
InChIInChI=1S/C19H16ClN5O3S/c20-14-5-3-13(4-6-14)12-29-18-8-7-16-22-24(19(27)25(16)23-18)11-17(26)21-10-15-2-1-9-28-15/h1-9H,10-12H2,(H,21,26)
InChIKeyJXZUHPTZDDNBKQ-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.75
Rot. Bonds7

About 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 50785445) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID50785445
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NCc1ccco1
InChIInChI=1S/C19H16ClN5O3S/c20-14-5-3-13(4-6-14)12-29-18-8-7-16-22-24(19(27)25(16)23-18)11-17(26)21-10-15-2-1-9-28-15/h1-9H,10-12H2,(H,21,26)
InChIKeyJXZUHPTZDDNBKQ-UHFFFAOYSA-N
XLogP2.75
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95917801
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile
CID 95917798
N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785436
6-[(4-chlorophenyl)methylsulfanyl]-2-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 95917810
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 2705893
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 47003849
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7543102
N-(furan-2-ylmethyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310234
2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 50926057
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide (CID 50785445) is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NCc1ccco1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is JXZUHPTZDDNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c20-14-5-3-13(4-6-14)12-29-18-8-7-16-22-24(19(27)25(16)23-18)11-17(26)21-10-15-2-1-9-28-15/h1-9H,10-12H2,(H,21,26).
What are the key properties of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide?
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 429.89 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 50785445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).