1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C69H95N25S — CID 162137318

About 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 162137318) has the molecular formula C69H95N25S and a molecular weight of 1306.76 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 162137318
• Molecular Formula: C69H95N25S
• Molecular Weight: 1306.76 g/mol
• Exact Mass: 1305.79
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.Nc1nc(Nc2ccccc2)nn1-c1ccccn1.Nc1nc(Nc2ccccc2)nn1-c1ccncc1.Nc1nc(Nc2ccccc2)nn1-c1ccncn1.Nc1nc(Nc2ccccc2)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C15H12N6S.2C13H12N6.C12H11N7.8C2H6/c16-13-19-14(17-10-6-2-1-3-7-10)20-21(13)15-18-11-8-4-5-9-12(11)22-15;14-12-17-13(16-10-6-2-1-3-7-10)18-19(12)11-8-4-5-9-15-11;14-12-17-13(16-10-4-2-1-3-5-10)18-19(12)11-6-8-15-9-7-11;13-11-17-12(16-9-4-2-1-3-5-9)18-19(11)10-6-7-14-8-15-10;8*1-2/h1-9H,(H3,16,17,19,20);2*1-9H,(H3,14,16,17,18);1-8H,(H3,13,16,17,18);8*1-2H3
• InChIKey: ZJLPURUOMXUYAI-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 339.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1306.76
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 162137318) is 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is CC.CC.CC.CC.CC.CC.CC.CC.Nc1nc(Nc2ccccc2)nn1-c1ccccn1.Nc1nc(Nc2ccccc2)nn1-c1ccncc1.Nc1nc(Nc2ccccc2)nn1-c1ccncn1.Nc1nc(Nc2ccccc2)nn1-c1nc2ccccc2s1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is ZJLPURUOMXUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S.2C13H12N6.C12H11N7.8C2H6/c16-13-19-14(17-10-6-2-1-3-7-10)20-21(13)15-18-11-8-4-5-9-12(11)22-15;14-12-17-13(16-10-6-2-1-3-7-10)18-19(12)11-8-4-5-9-15-11;14-12-17-13(16-10-4-2-1-3-5-10)18-19(12)11-6-8-15-9-7-11;13-11-17-12(16-9-4-2-1-3-5-9)18-19(11)10-6-7-14-8-15-10;8*1-2/h1-9H,(H3,16,17,19,20);2*1-9H,(H3,14,16,17,18);1-8H,(H3,13,16,17,18);8*1-2H3.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1306.76 g/mol, XLogP of 16.77, 12 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine;ethane;3-N-phenyl-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine;3-N-phenyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 162137318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).