6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline

C100H77N27O2S — CID 161125979

IUPAC6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
SMILESNC(=O)c1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2s1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(Cc4cccc5cnccc45)n3n2)cc1.c1ccc(CCc2nnc3ccc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C21H15N5.C20H14N6O2S.2C20H16N6.C19H16N4/c1-2-5-15(6-3-1)19-9-10-20-23-24-21(26(20)25-19)13-16-7-4-8-17-14-22-12-11-18(16)17;21-20(27)16-10-14-19(29-16)15(8-9-22-14)28-11-18-24-23-17-7-6-13(25-26(17)18)12-4-2-1-3-5-12;2*1-2-4-15(5-3-1)17-7-9-19-24-23-18(26(19)25-17)8-6-14-10-12-21-20-16(14)11-13-22-20;1-3-7-15(8-4-1)11-13-18-20-21-19-14-12-17(22-23(18)19)16-9-5-2-6-10-16/h1-12,14H,13H2;1-10H,11H2,(H2,21,27);2*1-5,7,9-13H,6,8H2,(H,21,22);1-10,12,14H,11,13H2
InChIKeyULOHARZWAASYIS-UHFFFAOYSA-N
MW1720.97 g/mol
LogP17.49
Rot. Bonds20

About 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline

6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline (PubChem CID 161125979) has the molecular formula C100H77N27O2S and a molecular weight of 1720.97 g/mol. Its IUPAC name is 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline.

Molecular Properties

Compound Name6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
PubChem CID161125979
Molecular FormulaC100H77N27O2S
Molecular Weight1720.97 g/mol
Exact Mass1719.65
IUPAC Name6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
SMILESNC(=O)c1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2s1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(Cc4cccc5cnccc45)n3n2)cc1.c1ccc(CCc2nnc3ccc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C21H15N5.C20H14N6O2S.2C20H16N6.C19H16N4/c1-2-5-15(6-3-1)19-9-10-20-23-24-21(26(20)25-19)13-16-7-4-8-17-14-22-12-11-18(16)17;21-20(27)16-10-14-19(29-16)15(8-9-22-14)28-11-18-24-23-17-7-6-13(25-26(17)18)12-4-2-1-3-5-12;2*1-2-4-15(5-3-1)17-7-9-19-24-23-18(26(19)25-17)8-6-14-10-12-21-20-16(14)11-13-22-20;1-3-7-15(8-4-1)11-13-18-20-21-19-14-12-17(22-23(18)19)16-9-5-2-6-10-16/h1-12,14H,13H2;1-10H,11H2,(H2,21,27);2*1-5,7,9-13H,6,8H2,(H,21,22);1-10,12,14H,11,13H2
InChIKeyULOHARZWAASYIS-UHFFFAOYSA-N
XLogP17.49
TPSA350.86 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.97
LogP ≤ 517.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline with MolForge

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Related Compounds

2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;bis(1-tert-butylphthalazine);2-tert-butylquinazoline;4-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;4-propan-2-ylpyridine
CID 157238170
3-methyl-5H-cyclopenta[b]pyridine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;2-methyl-1H-imidazo[4,5-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;6-methyl-1H-indole;6-methyl-1H-isoindole;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;3-methyl-5H-pyrrolo[3,4-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;5-methyl-3H-pyrrolo[2,3-c]pyridine;bis(6-methyl-1H-pyrrolo[3,4-c]pyridine);2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 157361556
1-benzofuran;7H-cyclopenta[b]pyridine;2,3-ditert-butylquinoxaline;(2,2-dimethylpropane);1H-indene;isoquinoline;naphthalene;1,5-naphthyridine;bis(1,6-naphthyridine);1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[5,4-c]pyridine;bis(1H-pyrrolo[2,3-b]pyridine);quinoline;quinoxaline;thieno[2,3-c]pyridine
CID 157452860
2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide;7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy]quinoline;7-methoxy-4-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy]quinoline;7-methoxy-4-[[6-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]quinoline;7-methoxy-4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy]quinoline
CID 157751186
2-methylfuro[2,3-c]pyridin-7-amine;2-methylfuro[3,2-c]pyridin-4-amine;2-methyl-1H-imidazo[4,5-c]pyridin-4-amine;5-methyl-1H-indazol-3-amine;6-methyl-3H-isoindol-1-amine;3-(4-methylphenyl)-1,4-dihydropyrazol-5-one;2-methyl-1H-pyrrolo[2,3-c]pyridin-7-amine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methylthieno[2,3-c]pyridin-7-amine;2-methylthieno[3,2-c]pyridin-4-amine
CID 158197813
3-(1,3-benzodioxol-5-ylmethyl)-6-phenylimidazo[1,2-b]pyridazine;6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[2-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline
CID 158241838
2-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-dihydroinden-2-one;5-tert-butyl-2,3-dihydroinden-1-one;6-tert-butyl-2,3-dihydroinden-1-one;2-tert-butyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine;2-tert-butyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine;2-tert-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;5-tert-butyl-2-methylidene-3H-1,3-benzoxazole;6-tert-butyl-2-methylidene-1,3-dihydroindole;5-tert-butyl-2-methylidene-3H-[1,3]oxazolo[4,5-b]pyridine;6-tert-butyl-2-methylidene-1H-[1,3]oxazolo[5,4-c]pyridine;3-tert-butyl-1-methylindazole;2-tert-butyl-1H-pyrrolo[2,3-b]pyridine;5-tert-butyl-7H-pyrrolo[2,3-d]pyrimidine;3-tert-butyl-1,4,5,6-tetrahydrocyclopenta[c]pyrrole;3-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 158314417
1H-benzimidazole;1-benzofuran;1-benzothiophene;dibenzofuran;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;1,2,4,5-tetrazine;triazine;1,2,4-triazine;1,3,5-triazine
CID 158443927
5-[3-(furan-3-yl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[3-(1H-pyrazol-4-yl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 158478111
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;3-(1-benzothiophen-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethylpyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159272778
4-methylfuro[2,3-b]pyridine;7-methylfuro[3,2-b]pyridine;7-methyl-1H-imidazo[4,5-b]pyridine;4-methyl-1,8-naphthyridine;8-methylpyrido[2,3-b]pyrazine;4-methyl-1H-pyrrolo[2,3-b]pyridine;4-methylquinoline;4-methyl-1,2,3,4-tetrahydroquinoline;5-methyl-5,6,7,8-tetrahydroquinoline;5-methyl-5,6,7,8-tetrahydroquinoxaline;7-methylthieno[3,2-b]pyridine;7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 159573495
3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;3-(1-benzothiophen-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,4-dimethylpyrimidin-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(6-methoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159629507

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?
The IUPAC name of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline (CID 161125979) is 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline.
What is the SMILES notation for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?
The canonical SMILES for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline is NC(=O)c1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2s1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(CCc4ccnc5[nH]ccc45)n3n2)cc1.c1ccc(-c2ccc3nnc(Cc4cccc5cnccc45)n3n2)cc1.c1ccc(CCc2nnc3ccc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?
The InChIKey is ULOHARZWAASYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5.C20H14N6O2S.2C20H16N6.C19H16N4/c1-2-5-15(6-3-1)19-9-10-20-23-24-21(26(20)25-19)13-16-7-4-8-17-14-22-12-11-18(16)17;21-20(27)16-10-14-19(29-16)15(8-9-22-14)28-11-18-24-23-17-7-6-13(25-26(17)18)12-4-2-1-3-5-12;2*1-2-4-15(5-3-1)17-7-9-19-24-23-18(26(19)25-17)8-6-14-10-12-21-20-16(14)11-13-22-20;1-3-7-15(8-4-1)11-13-18-20-21-19-14-12-17(22-23(18)19)16-9-5-2-6-10-16/h1-12,14H,13H2;1-10H,11H2,(H2,21,27);2*1-5,7,9-13H,6,8H2,(H,21,22);1-10,12,14H,11,13H2.
What are the key properties of 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline?
6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline has a molecular weight of 1720.97 g/mol, XLogP of 17.49, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazine;bis(6-phenyl-3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine);7-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]thieno[3,2-b]pyridine-2-carboxamide;5-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]isoquinoline is sourced from PubChem (CID 161125979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).