3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C83H95F3N30O7S — CID 162089316

About 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 162089316) has the molecular formula C83H95F3N30O7S and a molecular weight of 1713.94 g/mol. Its IUPAC name is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 162089316
• Molecular Formula: C83H95F3N30O7S
• Molecular Weight: 1713.94 g/mol
• Exact Mass: 1712.77
• IUPAC Name: 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(OCCN2CCOCC2)c(OC)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCCCC3)nc(C)n2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCN(Cc4ccccc4)CC3)nc(C)n2)n1.Nc1nc(Nc2cc(O)cc(C(F)(F)F)c2)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H31N9O.C21H27N7O4.C20H26N8O.C16H11F3N6OS/c1-18-28-23(30-20-12-14-34(15-13-20)17-19-8-4-3-5-9-19)16-24(29-18)35-25(27)32-26(33-35)31-21-10-6-7-11-22(21)36-2;1-29-16-14-18(32-12-9-27-7-10-31-11-8-27)17(30-2)13-15(16)24-21-25-20(22)28(26-21)19-5-3-4-6-23-19;1-13-22-17(24-14-8-4-3-5-9-14)12-18(23-13)28-19(21)26-20(27-28)25-15-10-6-7-11-16(15)29-2;17-16(18,19)8-5-9(7-10(26)6-8)21-14-23-13(20)25(24-14)15-22-11-3-1-2-4-12(11)27-15/h3-11,16,20H,12-15,17H2,1-2H3,(H,28,29,30)(H3,27,31,32,33);3-6,13-14H,7-12H2,1-2H3,(H3,22,24,25,26);6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);1-7,26H,(H3,20,21,23,24)
• InChIKey: ZDJSGILJGNFXJQ-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 458.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.94
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 162089316) is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1cc(OCCN2CCOCC2)c(OC)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCCCC3)nc(C)n2)n1.COc1ccccc1Nc1nc(N)n(-c2cc(NC3CCN(Cc4ccccc4)CC3)nc(C)n2)n1.Nc1nc(Nc2cc(O)cc(C(F)(F)F)c2)nn1-c1nc2ccccc2s1.

What is the InChIKey of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is ZDJSGILJGNFXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O.C21H27N7O4.C20H26N8O.C16H11F3N6OS/c1-18-28-23(30-20-12-14-34(15-13-20)17-19-8-4-3-5-9-19)16-24(29-18)35-25(27)32-26(33-35)31-21-10-6-7-11-22(21)36-2;1-29-16-14-18(32-12-9-27-7-10-31-11-8-27)17(30-2)13-15(16)24-21-25-20(22)28(26-21)19-5-3-4-6-23-19;1-13-22-17(24-14-8-4-3-5-9-14)12-18(23-13)28-19(21)26-20(27-28)25-15-10-6-7-11-16(15)29-2;17-16(18,19)8-5-9(7-10(26)6-8)21-14-23-13(20)25(24-14)15-22-11-3-1-2-4-12(11)27-15/h3-11,16,20H,12-15,17H2,1-2H3,(H,28,29,30)(H3,27,31,32,33);3-6,13-14H,7-12H2,1-2H3,(H3,22,24,25,26);6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);1-7,26H,(H3,20,21,23,24).

What are the key properties of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1713.94 g/mol, XLogP of 12.86, 26 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenol;1-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 162089316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).