1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

C19H15N5O2S — CID 7190801

IUPAC1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C19H15N5O2S/c1-26-15-6-4-13(5-7-15)16(25)12-27-18-9-8-17-21-22-19(24(17)23-18)14-3-2-10-20-11-14/h2-11H,12H2,1H3
InChIKeyYSJLITRFRAQSIT-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 7190801) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
PubChem CID7190801
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C19H15N5O2S/c1-26-15-6-4-13(5-7-15)16(25)12-27-18-9-8-17-21-22-19(24(17)23-18)14-3-2-10-20-11-14/h2-11H,12H2,1H3
InChIKeyYSJLITRFRAQSIT-UHFFFAOYSA-N
XLogP3.17
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 7190801) is 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The InChIKey is YSJLITRFRAQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-26-15-6-4-13(5-7-15)16(25)12-27-18-9-8-17-21-22-19(24(17)23-18)14-3-2-10-20-11-14/h2-11H,12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 377.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 7190801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).