1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C70H79N31O2S — CID 158335782

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.COc1ccc(Nc2nc(N)n(-c3nccc(N4CCCCC4)n3)n2)cc1OC.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1
InChIInChI=1S/C19H24N8O2.C19H21N7S.C18H22N8.C14H12N8/c1-28-14-7-6-13(12-15(14)29-2)22-18-24-17(20)27(25-18)19-21-9-8-16(23-19)26-10-4-3-5-11-26;1-3-25(4-2)14-11-9-13(10-12-14)21-18-23-17(20)26(24-18)19-22-15-7-5-6-8-16(15)27-19;1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16;15-13-19-14(21-22(13)12-3-1-2-6-16-12)18-10-4-5-11-9(7-10)8-17-20-11/h6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);1-8H,(H,17,20)(H3,15,18,19,21)
InChIKeyGQOFHJCMRUKZCW-UHFFFAOYSA-N
MW1418.68 g/mol
LogP10.04
Rot. Bonds19

About 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 158335782) has the molecular formula C70H79N31O2S and a molecular weight of 1418.68 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID158335782
Molecular FormulaC70H79N31O2S
Molecular Weight1418.68 g/mol
Exact Mass1417.68
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.COc1ccc(Nc2nc(N)n(-c3nccc(N4CCCCC4)n3)n2)cc1OC.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1
InChIInChI=1S/C19H24N8O2.C19H21N7S.C18H22N8.C14H12N8/c1-28-14-7-6-13(12-15(14)29-2)22-18-24-17(20)27(25-18)19-21-9-8-16(23-19)26-10-4-3-5-11-26;1-3-25(4-2)14-11-9-13(10-12-14)21-18-23-17(20)26(24-18)19-22-15-7-5-6-8-16(15)27-19;1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16;15-13-19-14(21-22(13)12-3-1-2-6-16-12)18-10-4-5-11-9(7-10)8-17-20-11/h6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);1-8H,(H,17,20)(H3,15,18,19,21)
InChIKeyGQOFHJCMRUKZCW-UHFFFAOYSA-N
XLogP10.04
TPSA399.59 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.68
LogP ≤ 510.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(2-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,3-benzothiazol-2-amine;5-methyl-N-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 157761855
3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 158047144
2-N-(4-ethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 158884512
2-N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(5-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 160198471
2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(3-phenoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(4-pyridin-3-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 161047596
2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexan-1-ol;5-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-methoxyphenol;4-N-(1H-indazol-5-yl)-2-N-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 161567788
N-[3-[2-(dimethylamino)ethoxy]phenyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,3-benzothiazol-6-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-5-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-8-amine;3-(1-methylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 157166011
2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexan-1-ol;5-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-methoxyphenol;4-N-(1H-indazol-5-yl)-2-N-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 157406954
(4Z)-4-[[5-(1,3-benzothiazol-2-ylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(N,3-dimethylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(6-methylindol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-pyrrolo[3,2-c]pyridin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 157658147
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidin-4-amine;N-(1H-indazol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[3,2-d]pyrimidin-4-amine
CID 157765823
2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-[3-(dimethylamino)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;5-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-methoxyphenol;4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenol
CID 158268290
benzyl-[3-[4-[1-[3-[benzyl(dimethyl)azaniumyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-dimethylazanium;1-[3-(3-benzylimidazol-3-ium-1-yl)-5-methoxyphenyl]-4-[1-[3-(3-benzylimidazol-3-ium-1-yl)-5-methoxyphenyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-4-[1-[4-(1H-imidazol-3-ium-3-yl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)phenyl]-4-[1-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-(4-imidazol-1-ylphenyl)-4-[1-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium;3-methyl-2-[3-[4-[1-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-1,3-benzothiazol-3-ium
CID 158458446

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 158335782) is 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.COc1ccc(Nc2nc(N)n(-c3nccc(N4CCCCC4)n3)n2)cc1OC.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is GQOFHJCMRUKZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2.C19H21N7S.C18H22N8.C14H12N8/c1-28-14-7-6-13(12-15(14)29-2)22-18-24-17(20)27(25-18)19-21-9-8-16(23-19)26-10-4-3-5-11-26;1-3-25(4-2)14-11-9-13(10-12-14)21-18-23-17(20)26(24-18)19-22-15-7-5-6-8-16(15)27-19;1-24-10-12-25(13-11-24)15-7-5-14(6-8-15)21-18-22-17(19)26(23-18)16-4-2-3-9-20-16;15-13-19-14(21-22(13)12-3-1-2-6-16-12)18-10-4-5-11-9(7-10)8-17-20-11/h6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);1-8H,(H,17,20)(H3,15,18,19,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1418.68 g/mol, XLogP of 10.04, 19 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(1H-indazol-5-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158335782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).