3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H16N6S — CID 133299697

IUPAC3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NC(c4ccccc4)c4nccs4)nn23)cc1
InChIInChI=1S/C21H16N6S/c1-3-7-15(8-4-1)19(21-22-13-14-28-21)23-17-11-12-18-24-25-20(27(18)26-17)16-9-5-2-6-10-16/h1-14,19H,(H,23,26)
InChIKeyLIIGEKKVYQYUGW-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.45
Rot. Bonds5

About 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133299697) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133299697
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1ccc(-c2nnc3ccc(NC(c4ccccc4)c4nccs4)nn23)cc1
InChIInChI=1S/C21H16N6S/c1-3-7-15(8-4-1)19(21-22-13-14-28-21)23-17-11-12-18-24-25-20(27(18)26-17)16-9-5-2-6-10-16/h1-14,19H,(H,23,26)
InChIKeyLIIGEKKVYQYUGW-UHFFFAOYSA-N
XLogP4.45
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 133299720
6-methyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrazin-2-amine
CID 133470230
N,N-dimethyl-3-phenyl-3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propanamide
CID 71685166
3-(furan-2-yl)-3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propan-1-ol
CID 133490838
3-phenyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95767773
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133312004
N-methyl-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133412957
N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71996278
2-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-3-pyridin-2-ylpropan-1-ol
CID 133335614
N-[(3-bromo-4-methoxyphenyl)-phenylmethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133294574
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 52900201
N-(2,6-dichlorophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155806828

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133299697) is 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1ccc(-c2nnc3ccc(NC(c4ccccc4)c4nccs4)nn23)cc1.
What is the InChIKey of 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LIIGEKKVYQYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-3-7-15(8-4-1)19(21-22-13-14-28-21)23-17-11-12-18-24-25-20(27(18)26-17)16-9-5-2-6-10-16/h1-14,19H,(H,23,26).
What are the key properties of 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 384.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[phenyl(1,3-thiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133299697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).