N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H18BrN5O — CID 133294574

IUPACN-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(C(Nc2ccc3nnc(C)n3n2)c2ccccc2)cc1Br
InChIInChI=1S/C20H18BrN5O/c1-13-23-24-19-11-10-18(25-26(13)19)22-20(14-6-4-3-5-7-14)15-8-9-17(27-2)16(21)12-15/h3-12,20H,1-2H3,(H,22,25)
InChIKeyDGWVSVOHKULKSM-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.41
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133294574) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133294574
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1ccc(C(Nc2ccc3nnc(C)n3n2)c2ccccc2)cc1Br
InChIInChI=1S/C20H18BrN5O/c1-13-23-24-19-11-10-18(25-26(13)19)22-20(14-6-4-3-5-7-14)15-8-9-17(27-2)16(21)12-15/h3-12,20H,1-2H3,(H,22,25)
InChIKeyDGWVSVOHKULKSM-UHFFFAOYSA-N
XLogP4.41
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

N-[(2S)-2-methoxy-2-phenylethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96562884
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
2-[[(R)-(3-bromo-4-methoxyphenyl)-phenylmethyl]amino]acetamide
CID 95149839
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133299697
3-ethyl-N-[(1S)-1-phenylethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39335688
1-(3-bromo-4-methoxyphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43479980
1-(3-bromo-4-methoxyphenyl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 43479966
N-[(E)-benzylideneamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 170856257
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166349121
1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858716
7-[(R)-(3-bromo-4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 26366116

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133294574) is N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1ccc(C(Nc2ccc3nnc(C)n3n2)c2ccccc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is DGWVSVOHKULKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-13-23-24-19-11-10-18(25-26(13)19)22-20(14-6-4-3-5-7-14)15-8-9-17(27-2)16(21)12-15/h3-12,20H,1-2H3,(H,22,25).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 424.30 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133294574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).