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

C19H17N5O2S — CID 3235860

IUPACN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIInChI=1S/C19H17N5O2S/c1-13-4-6-14(7-5-13)19-22-21-16-8-9-18(23-24(16)19)27-12-17(25)20-11-15-3-2-10-26-15/h2-10H,11-12H2,1H3,(H,20,25)
InChIKeyYHPSHKNNYJGGHS-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.10
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 3235860) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID3235860
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIInChI=1S/C19H17N5O2S/c1-13-4-6-14(7-5-13)19-22-21-16-8-9-18(23-24(16)19)27-12-17(25)20-11-15-3-2-10-26-15/h2-10H,11-12H2,1H3,(H,20,25)
InChIKeyYHPSHKNNYJGGHS-UHFFFAOYSA-N
XLogP3.10
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 3235860) is N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is YHPSHKNNYJGGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-13-4-6-14(7-5-13)19-22-21-16-8-9-18(23-24(16)19)27-12-17(25)20-11-15-3-2-10-26-15/h2-10H,11-12H2,1H3,(H,20,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 379.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).