1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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

C68H72N30OS — CID 157128449

IUPAC1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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
SMILESCC(=O)N1CCc2cccc(Nc3nc(N)n(-c4ccccn4)n3)c21.CCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1
InChIInChI=1S/C19H21N7S.C18H22N8.C17H17N7O.C14H12N8/c1-3-25(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;1-11(25)23-10-8-12-5-4-6-13(15(12)23)20-17-21-16(18)24(22-17)14-7-2-3-9-19-14;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/h5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);2-7,9H,8,10H2,1H3,(H3,18,20,21,22);1-8H,(H,17,20)(H3,15,18,19,21)
InChIKeyAITVHPOXLMPXJS-UHFFFAOYSA-N
MW1357.60 g/mol
LogP9.55
Rot. Bonds16

About 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 157128449) has the molecular formula C68H72N30OS and a molecular weight of 1357.60 g/mol. Its IUPAC name is 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 CID157128449
Molecular FormulaC68H72N30OS
Molecular Weight1357.60 g/mol
Exact Mass1356.62
IUPAC Name1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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
SMILESCC(=O)N1CCc2cccc(Nc3nc(N)n(-c4ccccn4)n3)c21.CCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1
InChIInChI=1S/C19H21N7S.C18H22N8.C17H17N7O.C14H12N8/c1-3-25(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;1-11(25)23-10-8-12-5-4-6-13(15(12)23)20-17-21-16(18)24(22-17)14-7-2-3-9-19-14;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/h5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);2-7,9H,8,10H2,1H3,(H3,18,20,21,22);1-8H,(H,17,20)(H3,15,18,19,21)
InChIKeyAITVHPOXLMPXJS-UHFFFAOYSA-N
XLogP9.55
TPSA385.31 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001357.60
LogP ≤ 59.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[5-[7-[5-fluoro-2-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-6,7-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137156256
3-(1H-benzimidazol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;N-[[5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine;3-(1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 157087490
2-N-[4-[ethyl(propan-2-yl)amino]phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;N-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]acetamide;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 157673162
1H-benzimidazole;1,3-dihydroimidazol-2-one;11,11-dimethylbenzo[c][1]benzazepine;1H-imidazole;isoquinoline;phenanthridine;4-phenylpyridine;1-phenylquinazolin-2-one;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole;1,2,4-triazine;1H-1,2,4-triazole;3-(trifluoromethyl)pyridine
CID 157705336
1-[1-(cyclopropylmethyl)-3-(3-pyridin-2-ylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-(1,3-thiazol-5-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 158109605
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-methylpyrazol-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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 158255706
1H-benzimidazole;1,3-dihydroimidazol-2-one;11,11-dimethylbenzo[c][1]benzazepine;1H-imidazole;isoquinoline;phenanthridine;4-phenylpyridine;1-phenylquinazolin-2-one;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole;1,3,5-triazine;1H-1,2,4-triazole;3-(trifluoromethyl)pyridine
CID 159230519
1-cyclopentyl-N-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;5-pyrimidin-5-yl-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 160019057
tetrakis(1H-benzimidazole);4-tert-butylpyridine;1,3-dihydroimidazol-2-one;11,11-dimethylbenzo[c][1]benzazepine;3,5-dimethylpyridine;ethane;1H-imidazole;isoquinoline;3-methylpyridine;4-methylpyridine;phenanthridine;4-phenylpyridine;1-phenylquinazolin-2-one;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole;toluene;1,3,5-triazine;1H-1,2,4-triazole;3-(trifluoromethyl)pyridine
CID 160668527
2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;N-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenyl]acetamide;4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 160749327
1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 162129725
1-[1-methyl-3-[3-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-(1H-pyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[3-(1-methylpyrazol-4-yl)anilino]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[3-(1,3-thiazol-5-yl)anilino]pyrazolo[4,3-c]pyridin-5-ium-5-yl]ethanone
CID 162154665

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 157128449) is 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 CC(=O)N1CCc2cccc(Nc3nc(N)n(-c4ccccn4)n3)c21.CCN(CC)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.CN1CCN(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc3[nH]ncc3c2)nn1-c1ccccn1.
What is the InChIKey of 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 AITVHPOXLMPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S.C18H22N8.C17H17N7O.C14H12N8/c1-3-25(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;1-11(25)23-10-8-12-5-4-6-13(15(12)23)20-17-21-16(18)24(22-17)14-7-2-3-9-19-14;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/h5-12H,3-4H2,1-2H3,(H3,20,21,23,24);2-9H,10-13H2,1H3,(H3,19,21,22,23);2-7,9H,8,10H2,1H3,(H3,18,20,21,22);1-8H,(H,17,20)(H3,15,18,19,21).
What are the key properties of 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 1357.60 g/mol, XLogP of 9.55, 16 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-2,3-dihydroindol-1-yl]ethanone;1-(1,3-benzothiazol-2-yl)-3-N-[4-(diethylamino)phenyl]-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 157128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).