4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159811308) has the molecular formula C74H76N32O3 and a molecular weight of 1461.64 g/mol. Its IUPAC name is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name	4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID	159811308
Molecular Formula	C74H76N32O3
Molecular Weight	1461.64 g/mol
Exact Mass	1460.68
IUPAC Name	4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILES	CCN(CC)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.CCOc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1.N#Cc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1
InChI	InChI=1S/C17H21N7.C15H16N6O.C14H11N7.2C14H14N6O/c1-3-23(4-2)14-10-8-13(9-11-14)20-17-21-16(18)24(22-17)15-7-5-6-12-19-15;1-2-22-12-7-5-6-11(10-12)18-15-19-14(16)21(20-15)13-8-3-4-9-17-13;15-9-10-4-6-11(7-5-10)18-14-19-13(16)21(20-14)12-3-1-2-8-17-12;1-21-11-6-4-5-10(9-11)17-14-18-13(15)20(19-14)12-7-2-3-8-16-12;1-21-11-7-5-10(6-8-11)17-14-18-13(15)20(19-14)12-4-2-3-9-16-12/h5-12H,3-4H2,1-2H3,(H3,18,20,21,22);3-10H,2H2,1H3,(H3,16,18,19,20);1-8H,(H3,16,18,19,20);2*2-9H,1H3,(H3,15,17,18,19)
InChIKey	NLBDBEUZYKMWFN-UHFFFAOYSA-N
XLogP	11.07
TPSA	462.97 Å²
H-Bond Donors	10
H-Bond Acceptors	35
Rotatable Bonds	22
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.64
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Analyze 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 159811308) is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.CCOc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1.COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1.N#Cc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.

What is the InChIKey of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is NLBDBEUZYKMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7.C15H16N6O.C14H11N7.2C14H14N6O/c1-3-23(4-2)14-10-8-13(9-11-14)20-17-21-16(18)24(22-17)15-7-5-6-12-19-15;1-2-22-12-7-5-6-11(10-12)18-15-19-14(16)21(20-15)13-8-3-4-9-17-13;15-9-10-4-6-11(7-5-10)18-14-19-13(16)21(20-14)12-3-1-2-8-17-12;1-21-11-6-4-5-10(9-11)17-14-18-13(15)20(19-14)12-7-2-3-8-16-12;1-21-11-7-5-10(6-8-11)17-14-18-13(15)20(19-14)12-4-2-3-9-16-12/h5-12H,3-4H2,1-2H3,(H3,18,20,21,22);3-10H,2H2,1H3,(H3,16,18,19,20);1-8H,(H3,16,18,19,20);2*2-9H,1H3,(H3,15,17,18,19).

What are the key properties of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

Where does this data come from?

All data for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]benzonitrile;3-N-[4-(diethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159811308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).