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

C18H18N6O — CID 46341445

IUPACN-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
SMILESCc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H18N6O/c1-12-16(13(2)23-24-11-20-22-18(12)24)7-8-17(25)21-15-5-3-14(4-6-15)9-10-19/h3-6,11H,7-9H2,1-2H3,(H,21,25)
InChIKeyFPNPGDSXIXWOSV-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.38
Rot. Bonds5

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

N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide (PubChem CID 46341445) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
PubChem CID46341445
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
SMILESCc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H18N6O/c1-12-16(13(2)23-24-11-20-22-18(12)24)7-8-17(25)21-15-5-3-14(4-6-15)9-10-19/h3-6,11H,7-9H2,1-2H3,(H,21,25)
InChIKeyFPNPGDSXIXWOSV-UHFFFAOYSA-N
XLogP2.38
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide with MolForge

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Related Compounds

ethyl 4-[3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoylamino]benzoate
CID 20950336
N-(3,5-dimethoxyphenyl)-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
CID 20950279
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-pyridin-2-ylpropanamide
CID 56762060
N-(2,5-dimethylphenyl)-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide
CID 20950301
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46341423
3-(4-aminophenyl)-N-[4-(cyanomethyl)phenyl]propanamide
CID 62302853
N-(4-methylphenyl)-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23604260
N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
CID 107028125
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
CID 20950355
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-3-(2-ethoxyphenyl)propanamide
CID 9261211
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide (CID 46341445) is N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide is Cc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide?
The InChIKey is FPNPGDSXIXWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-12-16(13(2)23-24-11-20-22-18(12)24)7-8-17(25)21-15-5-3-14(4-6-15)9-10-19/h3-6,11H,7-9H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide?
N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide has a molecular weight of 334.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanamide is sourced from PubChem (CID 46341445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).