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

C20H18N6O2S — CID 7190688

IUPACN-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-2-28-16-7-5-15(6-8-16)22-18(27)13-29-19-10-9-17-23-24-20(26(17)25-19)14-4-3-11-21-12-14/h3-12H,2,13H2,1H3,(H,22,27)
InChIKeyFTZHMJZKHMDGMQ-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.32
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 7190688) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID7190688
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-2-28-16-7-5-15(6-8-16)22-18(27)13-29-19-10-9-17-23-24-20(26(17)25-19)14-4-3-11-21-12-14/h3-12H,2,13H2,1H3,(H,22,27)
InChIKeyFTZHMJZKHMDGMQ-UHFFFAOYSA-N
XLogP3.32
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 7190688) is N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is FTZHMJZKHMDGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-2-28-16-7-5-15(6-8-16)22-18(27)13-29-19-10-9-17-23-24-20(26(17)25-19)14-4-3-11-21-12-14/h3-12H,2,13H2,1H3,(H,22,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 7190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).