6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C69H79N27O9 — CID 157395399

IUPAC6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CC(C)OC(C)C1.COc1cc(OC)c(OC)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(OC)c(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c1
InChIInChI=1S/C23H31N7O3.C16H15N7O2.C16H18N6O3.C14H15N7O/c1-16-14-29(15-17(2)33-16)11-6-12-32-19-9-8-18(13-20(19)31-3)26-23-27-22(24)30(28-23)21-7-4-5-10-25-21;1-24-11-4-5-13(25-2)12(7-11)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14;1-23-11-9-13(25-3)12(24-2)8-10(11)19-16-20-15(17)22(21-16)14-6-4-5-7-18-14;1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h4-5,7-10,13,16-17H,6,11-12,14-15H2,1-3H3,(H3,24,26,27,28);3-7,9H,1-2H3,(H3,18,20,21,22);4-9H,1-3H3,(H3,17,19,20,21);2-8H,15H2,1H3,(H3,16,18,19,20)
InChIKeyBMMXYERLZZJKBM-UHFFFAOYSA-N
MW1430.57 g/mol
LogP8.34
Rot. Bonds24

About 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 157395399) has the molecular formula C69H79N27O9 and a molecular weight of 1430.57 g/mol. Its IUPAC name is 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID157395399
Molecular FormulaC69H79N27O9
Molecular Weight1430.57 g/mol
Exact Mass1429.66
IUPAC Name6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CC(C)OC(C)C1.COc1cc(OC)c(OC)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(OC)c(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c1
InChIInChI=1S/C23H31N7O3.C16H15N7O2.C16H18N6O3.C14H15N7O/c1-16-14-29(15-17(2)33-16)11-6-12-32-19-9-8-18(13-20(19)31-3)26-23-27-22(24)30(28-23)21-7-4-5-10-25-21;1-24-11-4-5-13(25-2)12(7-11)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14;1-23-11-9-13(25-3)12(24-2)8-10(11)19-16-20-15(17)22(21-16)14-6-4-5-7-18-14;1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h4-5,7-10,13,16-17H,6,11-12,14-15H2,1-3H3,(H3,24,26,27,28);3-7,9H,1-2H3,(H3,18,20,21,22);4-9H,1-3H3,(H3,17,19,20,21);2-8H,15H2,1H3,(H3,16,18,19,20)
InChIKeyBMMXYERLZZJKBM-UHFFFAOYSA-N
XLogP8.34
TPSA462.72 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.57
LogP ≤ 58.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 157395399) is 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CC(C)OC(C)C1.COc1cc(OC)c(OC)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(OC)c(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)c1.
What is the InChIKey of 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is BMMXYERLZZJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3.C16H15N7O2.C16H18N6O3.C14H15N7O/c1-16-14-29(15-17(2)33-16)11-6-12-32-19-9-8-18(13-20(19)31-3)26-23-27-22(24)30(28-23)21-7-4-5-10-25-21;1-24-11-4-5-13(25-2)12(7-11)20-16-21-15(18)23(22-16)14-6-3-10(8-17)9-19-14;1-23-11-9-13(25-3)12(24-2)8-10(11)19-16-20-15(17)22(21-16)14-6-4-5-7-18-14;1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h4-5,7-10,13,16-17H,6,11-12,14-15H2,1-3H3,(H3,24,26,27,28);3-7,9H,1-2H3,(H3,18,20,21,22);4-9H,1-3H3,(H3,17,19,20,21);2-8H,15H2,1H3,(H3,16,18,19,20).
What are the key properties of 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1430.57 g/mol, XLogP of 8.34, 24 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3-(2,5-dimethoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157395399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).