3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C19H18N6O — CID 143479801

IUPAC3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(Nc2ccc3nnc(CC4=CC=NCC=C4)n3n2)c1
InChIInChI=1S/C19H18N6O/c1-26-16-6-2-5-15(13-16)21-17-7-8-18-22-23-19(25(18)24-17)12-14-4-3-10-20-11-9-14/h2-9,11,13H,10,12H2,1H3,(H,21,24)
InChIKeyFBRMBFTTXTWAPB-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds5

About 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 143479801) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID143479801
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(Nc2ccc3nnc(CC4=CC=NCC=C4)n3n2)c1
InChIInChI=1S/C19H18N6O/c1-26-16-6-2-5-15(13-16)21-17-7-8-18-22-23-19(25(18)24-17)12-14-4-3-10-20-11-9-14/h2-9,11,13H,10,12H2,1H3,(H,21,24)
InChIKeyFBRMBFTTXTWAPB-UHFFFAOYSA-N
XLogP2.99
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

4-[[6-(3-methoxyanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339225
2-fluoro-4-[[6-(3-methoxyanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339241
3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16736085
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339061
N-(3-ethylphenyl)-3-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339213
N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339250
2-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]benzamide
CID 59339177
N-(3-chlorophenyl)-3-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339046
N-(3-chlorophenyl)-3-(indol-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339296
2-[ethyl-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-N-(3-methoxyphenyl)acetamide
CID 133424969
N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489448
[1-[[5-(3-methoxyanilino)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]methanol
CID 167991758

Frequently Asked Questions

What is the IUPAC name of 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 143479801) is 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cccc(Nc2ccc3nnc(CC4=CC=NCC=C4)n3n2)c1.
What is the InChIKey of 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FBRMBFTTXTWAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-26-16-6-2-5-15(13-16)21-17-7-8-18-22-23-19(25(18)24-17)12-14-4-3-10-20-11-9-14/h2-9,11,13H,10,12H2,1H3,(H,21,24).
What are the key properties of 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 346.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-azepin-5-ylmethyl)-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 143479801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).