3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C69H80F3N27O7 — CID 161331901

IUPAC3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COc1cc(OC)c(C(F)(F)F)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C21H29N7O2.C18H21N7O2.C16H15F3N6O2.C14H15N7O/c1-4-27(5-2)13-8-14-30-17-11-10-16(15-18(17)29-3)24-21-25-20(22)28(26-21)19-9-6-7-12-23-19;1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16;1-26-11-8-12(27-2)10(7-9(11)16(17,18)19)22-15-23-14(20)25(24-15)13-5-3-4-6-21-13;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/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H3,22,24,25,26);2-7,12H,8-11H2,1H3,(H3,19,21,22,23);3-8H,1-2H3,(H3,20,22,23,24);2-8H,15H2,1H3,(H3,16,18,19,20)
InChIKeyVLNJOBGYWXIEOT-UHFFFAOYSA-N
MW1456.57 g/mol
LogP9.54
Rot. Bonds25

About 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 161331901) has the molecular formula C69H80F3N27O7 and a molecular weight of 1456.57 g/mol. Its IUPAC name is 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID161331901
Molecular FormulaC69H80F3N27O7
Molecular Weight1456.57 g/mol
Exact Mass1455.67
IUPAC Name3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COc1cc(OC)c(C(F)(F)F)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1
InChIInChI=1S/C21H29N7O2.C18H21N7O2.C16H15F3N6O2.C14H15N7O/c1-4-27(5-2)13-8-14-30-17-11-10-16(15-18(17)29-3)24-21-25-20(22)28(26-21)19-9-6-7-12-23-19;1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16;1-26-11-8-12(27-2)10(7-9(11)16(17,18)19)22-15-23-14(20)25(24-15)13-5-3-4-6-21-13;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/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H3,22,24,25,26);2-7,12H,8-11H2,1H3,(H3,19,21,22,23);3-8H,1-2H3,(H3,20,22,23,24);2-8H,15H2,1H3,(H3,16,18,19,20)
InChIKeyVLNJOBGYWXIEOT-UHFFFAOYSA-N
XLogP9.54
TPSA423.71 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001456.57
LogP ≤ 59.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 161331901) is 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCN(CC)CCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COc1cc(OC)c(C(F)(F)F)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(N2CCOCC2)cc1Nc1nc(N)n(-c2ccccn2)n1.
What is the InChIKey of 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is VLNJOBGYWXIEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2.C18H21N7O2.C16H15F3N6O2.C14H15N7O/c1-4-27(5-2)13-8-14-30-17-11-10-16(15-18(17)29-3)24-21-25-20(22)28(26-21)19-9-6-7-12-23-19;1-26-15-6-5-13(24-8-10-27-11-9-24)12-14(15)21-18-22-17(19)25(23-18)16-4-2-3-7-20-16;1-26-11-8-12(27-2)10(7-9(11)16(17,18)19)22-15-23-14(20)25(24-15)13-5-3-4-6-21-13;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/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H3,22,24,25,26);2-7,12H,8-11H2,1H3,(H3,19,21,22,23);3-8H,1-2H3,(H3,20,22,23,24);2-8H,15H2,1H3,(H3,16,18,19,20).
What are the key properties of 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1456.57 g/mol, XLogP of 9.54, 25 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-amino-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161331901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).