N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C21H18ClN5O3S — CID 18554195

IUPACN-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1OC
InChIInChI=1S/C21H18ClN5O3S/c1-29-16-8-3-13(11-17(16)30-2)21-25-24-18-9-10-20(26-27(18)21)31-12-19(28)23-15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyWTSMFQPJTZJJFC-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.19
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 18554195) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID18554195
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1OC
InChIInChI=1S/C21H18ClN5O3S/c1-29-16-8-3-13(11-17(16)30-2)21-25-24-18-9-10-20(26-27(18)21)31-12-19(28)23-15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyWTSMFQPJTZJJFC-UHFFFAOYSA-N
XLogP4.19
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554198
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16825459
N-(4-chlorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502633
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815118
N-(3,4-dimethoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935558
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815122
methyl 4-[[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 18554129
N-(2,5-dimethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16806730
N-(5-chloro-2-methoxyphenyl)-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 71703398
N-(2,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16806727
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 18554195) is N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is WTSMFQPJTZJJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-29-16-8-3-13(11-17(16)30-2)21-25-24-18-9-10-20(26-27(18)21)31-12-19(28)23-15-6-4-14(22)5-7-15/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 18554195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).