3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide

C17H21N5O2S — CID 20950355

IUPAC3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
SMILESCc1nn2cnnc2c(C)c1CCC(=O)NCCSCc1ccco1
InChIInChI=1S/C17H21N5O2S/c1-12-15(13(2)21-22-11-19-20-17(12)22)5-6-16(23)18-7-9-25-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,23)
InChIKeyBCIYFNRGNCBNQZ-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.32
Rot. Bonds8

About 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide

3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide (PubChem CID 20950355) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
PubChem CID20950355
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
SMILESCc1nn2cnnc2c(C)c1CCC(=O)NCCSCc1ccco1
InChIInChI=1S/C17H21N5O2S/c1-12-15(13(2)21-22-11-19-20-17(12)22)5-6-16(23)18-7-9-25-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,23)
InChIKeyBCIYFNRGNCBNQZ-UHFFFAOYSA-N
XLogP2.32
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-pyridin-2-ylpropanamide
CID 56762060
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46341423
2-(2,4-dimethylquinolin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 18113732
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
CID 53024246
N-(3,5-dimethoxyphenyl)-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
CID 20950279
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 36873203
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381
2-(2-chloro-5-methylphenoxy)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 18113714
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-naphthalen-1-ylacetamide
CID 18113744
3-(furan-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 51279582
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 61140986

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide (CID 20950355) is 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide is Cc1nn2cnnc2c(C)c1CCC(=O)NCCSCc1ccco1.
What is the InChIKey of 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The InChIKey is BCIYFNRGNCBNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-15(13(2)21-22-11-19-20-17(12)22)5-6-16(23)18-7-9-25-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,23).
What are the key properties of 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide has a molecular weight of 359.46 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 20950355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).