1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C75H89N27O8S — CID 161467074

About 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 161467074) has the molecular formula C75H89N27O8S and a molecular weight of 1528.78 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161467074
• Molecular Formula: C75H89N27O8S
• Molecular Weight: 1528.78 g/mol
• Exact Mass: 1527.71
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)nn2-c2ccncc2)cc(OC)c1OC.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCCCC3)ncn2)n1.Cc1cc(C)cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1
• InChI: InChI=1S/C23H31N7O4.C19H24N8O.C17H16N6S.C16H18N6O3/c1-31-18-15-17(26-23-27-22(24)30(28-23)20-7-3-4-8-25-20)16-19(32-2)21(18)34-12-6-5-9-29-10-13-33-14-11-29;1-28-15-10-6-5-9-14(15)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-13-7-3-2-4-8-13;1-10-7-11(2)9-12(8-10)19-16-21-15(18)23(22-16)17-20-13-5-3-4-6-14(13)24-17;1-23-12-8-10(9-13(24-2)14(12)25-3)19-16-20-15(17)21-22(16)11-4-6-18-7-5-11/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H3,24,26,27,28);5-6,9-13H,2-4,7-8H2,1H3,(H,21,22,23)(H3,20,24,25,26);3-9H,1-2H3,(H3,18,19,21,22);4-9H,1-3H3,(H3,17,19,20,21)
• InChIKey: WCOQXGGIQPJHDX-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 428.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.78
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 161467074) is 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)nn2-c2ccncc2)cc(OC)c1OC.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCCCC3)ncn2)n1.Cc1cc(C)cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is WCOQXGGIQPJHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4.C19H24N8O.C17H16N6S.C16H18N6O3/c1-31-18-15-17(26-23-27-22(24)30(28-23)20-7-3-4-8-25-20)16-19(32-2)21(18)34-12-6-5-9-29-10-13-33-14-11-29;1-28-15-10-6-5-9-14(15)24-19-25-18(20)27(26-19)17-11-16(21-12-22-17)23-13-7-3-2-4-8-13;1-10-7-11(2)9-12(8-10)19-16-21-15(18)23(22-16)17-20-13-5-3-4-6-14(13)24-17;1-23-12-8-10(9-13(24-2)14(12)25-3)19-16-20-15(17)21-22(16)11-4-6-18-7-5-11/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H3,24,26,27,28);5-6,9-13H,2-4,7-8H2,1H3,(H,21,22,23)(H3,20,24,25,26);3-9H,1-2H3,(H3,18,19,21,22);4-9H,1-3H3,(H3,17,19,20,21).

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1528.78 g/mol, XLogP of 11.47, 26 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[3,5-dimethoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161467074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).