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

C21H19N5O2S — CID 7118134

IUPACN-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1
InChIInChI=1S/C21H19N5O2S/c1-14-7-9-15(10-8-14)21-24-23-18-11-12-20(25-26(18)21)29-13-19(27)22-16-5-3-4-6-17(16)28-2/h3-12H,13H2,1-2H3,(H,22,27)
InChIKeyCMFLSUNHYRCBBS-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.84
Rot. Bonds6

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

N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 7118134) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID7118134
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1
InChIInChI=1S/C21H19N5O2S/c1-14-7-9-15(10-8-14)21-24-23-18-11-12-20(25-26(18)21)29-13-19(27)22-16-5-3-4-6-17(16)28-2/h3-12H,13H2,1-2H3,(H,22,27)
InChIKeyCMFLSUNHYRCBBS-UHFFFAOYSA-N
XLogP3.84
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 7118134) is N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is CMFLSUNHYRCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-7-9-15(10-8-14)21-24-23-18-11-12-20(25-26(18)21)29-13-19(27)22-16-5-3-4-6-17(16)28-2/h3-12H,13H2,1-2H3,(H,22,27).
What are the key properties of N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7118134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).