3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C71H85ClN26O5 — CID 157364643

IUPAC3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1Cl.CCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCC.CCOc1ccccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C22H29N7O2.C17H20ClN7.C17H20N6O2.C15H16N6O/c1-30-19-16-17(9-10-18(19)31-15-7-14-28-12-5-2-6-13-28)25-22-26-21(23)29(27-22)20-8-3-4-11-24-20;1-3-24(4-2)14-9-8-12(11-13(14)18)21-17-22-16(19)25(23-17)15-7-5-6-10-20-15;1-3-24-13-9-8-12(11-14(13)25-4-2)20-17-21-16(18)23(22-17)15-7-5-6-10-19-15;1-2-22-12-8-4-3-7-11(12)18-15-19-14(16)21(20-15)13-9-5-6-10-17-13/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,23,25,26,27);5-11H,3-4H2,1-2H3,(H3,19,21,22,23);5-11H,3-4H2,1-2H3,(H3,18,20,21,22);3-10H,2H2,1H3,(H3,16,18,19,20)
InChIKeyBJAQIHRKBLCULL-UHFFFAOYSA-N
MW1418.09 g/mol
LogP11.91
Rot. Bonds27

About 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 157364643) has the molecular formula C71H85ClN26O5 and a molecular weight of 1418.09 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID157364643
Molecular FormulaC71H85ClN26O5
Molecular Weight1418.09 g/mol
Exact Mass1416.69
IUPAC Name3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1Cl.CCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCC.CCOc1ccccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C22H29N7O2.C17H20ClN7.C17H20N6O2.C15H16N6O/c1-30-19-16-17(9-10-18(19)31-15-7-14-28-12-5-2-6-13-28)25-22-26-21(23)29(27-22)20-8-3-4-11-24-20;1-3-24(4-2)14-9-8-12(11-13(14)18)21-17-22-16(19)25(23-17)15-7-5-6-10-20-15;1-3-24-13-9-8-12(11-14(13)25-4-2)20-17-21-16(18)23(22-17)15-7-5-6-10-19-15;1-2-22-12-8-4-3-7-11(12)18-15-19-14(16)21(20-15)13-9-5-6-10-17-13/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,23,25,26,27);5-11H,3-4H2,1-2H3,(H3,19,21,22,23);5-11H,3-4H2,1-2H3,(H3,18,20,21,22);3-10H,2H2,1H3,(H3,16,18,19,20)
InChIKeyBJAQIHRKBLCULL-UHFFFAOYSA-N
XLogP11.91
TPSA379.23 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.09
LogP ≤ 511.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-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-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 157364643) is 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1Cl.CCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCC.CCOc1ccccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is BJAQIHRKBLCULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2.C17H20ClN7.C17H20N6O2.C15H16N6O/c1-30-19-16-17(9-10-18(19)31-15-7-14-28-12-5-2-6-13-28)25-22-26-21(23)29(27-22)20-8-3-4-11-24-20;1-3-24(4-2)14-9-8-12(11-13(14)18)21-17-22-16(19)25(23-17)15-7-5-6-10-20-15;1-3-24-13-9-8-12(11-14(13)25-4-2)20-17-21-16(18)23(22-17)15-7-5-6-10-19-15;1-2-22-12-8-4-3-7-11(12)18-15-19-14(16)21(20-15)13-9-5-6-10-17-13/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,23,25,26,27);5-11H,3-4H2,1-2H3,(H3,19,21,22,23);5-11H,3-4H2,1-2H3,(H3,18,20,21,22);3-10H,2H2,1H3,(H3,16,18,19,20).
What are the key properties of 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1418.09 g/mol, XLogP of 11.91, 27 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-diethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157364643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).