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

C19H17N5S — CID 133397227

IUPAC3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCc3ccc(Sc4ccccc4)cc3)nn12
InChIInChI=1S/C19H17N5S/c1-14-21-22-19-12-11-18(23-24(14)19)20-13-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23)
InChIKeyAUPZMAFLZXLIEL-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.20
Rot. Bonds5

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

3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133397227) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133397227
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nnc2ccc(NCc3ccc(Sc4ccccc4)cc3)nn12
InChIInChI=1S/C19H17N5S/c1-14-21-22-19-12-11-18(23-24(14)19)20-13-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23)
InChIKeyAUPZMAFLZXLIEL-UHFFFAOYSA-N
XLogP4.20
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133379823
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133309557
N-[(1-benzylcyclopropyl)methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133395316
2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]acetic acid
CID 4736985
N-[(2S)-2-methoxy-2-phenylethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 96562884
N-methyl-6-[(4-phenylsulfanylphenyl)methylamino]pyridazine-3-carboxamide
CID 133397231
3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133295127
2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]acetate
CID 7446930
3-methyl-N-[(2-methyl-6-pyrrolidin-1-yl-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 155948830
N-[(E)-benzylideneamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 170856257
N-[(4-chlorophenyl)methyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 39337173
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95243924

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133397227) is 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nnc2ccc(NCc3ccc(Sc4ccccc4)cc3)nn12.
What is the InChIKey of 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is AUPZMAFLZXLIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c1-14-21-22-19-12-11-18(23-24(14)19)20-13-15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23).
What are the key properties of 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 347.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-phenylsulfanylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133397227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).