3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine

C85H88F3N31O7S3 — CID 158047144

About 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine

3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 158047144) has the molecular formula C85H88F3N31O7S3 and a molecular weight of 1809.04 g/mol. Its IUPAC name is 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 158047144
• Molecular Formula: C85H88F3N31O7S3
• Molecular Weight: 1809.04 g/mol
• Exact Mass: 1807.66
• IUPAC Name: 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)ccc1OCCCN1CCOCC1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(SC)n3)n2)c1.COc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)nc(SC)n2)n1.Nc1nc(Nc2cc(OCCCO)cc(C(F)(F)F)c2)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H31N9O3.2C20H20N8OS.C19H17F3N6O2S/c1-36-22-16-20(8-9-21(22)38-13-5-10-34-11-14-37-15-12-34)31-26-32-25(27)35(33-26)24-17-23(28-18-29-24)30-19-6-3-2-4-7-19;1-29-15-11-7-6-10-14(15)23-19-26-18(21)28(27-19)17-12-16(24-20(25-17)30-2)22-13-8-4-3-5-9-13;1-29-15-10-6-9-14(11-15)23-19-26-18(21)28(27-19)17-12-16(24-20(25-17)30-2)22-13-7-4-3-5-8-13;20-19(21,22)11-8-12(10-13(9-11)30-7-3-6-29)24-17-26-16(23)28(27-17)18-25-14-4-1-2-5-15(14)31-18/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30)(H3,27,31,32,33);2*3-12H,1-2H3,(H,22,24,25)(H3,21,23,26,27);1-2,4-5,8-10,29H,3,6-7H2,(H3,23,24,26,27)
• InChIKey: FJBAMAPZKSTHDQ-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 480.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.04
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 158047144) is 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)ccc1OCCCN1CCOCC1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(SC)n3)n2)c1.COc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)nc(SC)n2)n1.Nc1nc(Nc2cc(OCCCO)cc(C(F)(F)F)c2)nn1-c1nc2ccccc2s1.

What is the InChIKey of 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is FJBAMAPZKSTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3.2C20H20N8OS.C19H17F3N6O2S/c1-36-22-16-20(8-9-21(22)38-13-5-10-34-11-14-37-15-12-34)31-26-32-25(27)35(33-26)24-17-23(28-18-29-24)30-19-6-3-2-4-7-19;1-29-15-11-7-6-10-14(15)23-19-26-18(21)28(27-19)17-12-16(24-20(25-17)30-2)22-13-8-4-3-5-9-13;1-29-15-10-6-9-14(11-15)23-19-26-18(21)28(27-19)17-12-16(24-20(25-17)30-2)22-13-7-4-3-5-8-13;20-19(21,22)11-8-12(10-13(9-11)30-7-3-6-29)24-17-26-16(23)28(27-17)18-25-14-4-1-2-5-15(14)31-18/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,28,29,30)(H3,27,31,32,33);2*3-12H,1-2H3,(H,22,24,25)(H3,21,23,26,27);1-2,4-5,8-10,29H,3,6-7H2,(H3,23,24,26,27).

What are the key properties of 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?

3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1809.04 g/mol, XLogP of 14.93, 32 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-5-(trifluoromethyl)phenoxy]propan-1-ol;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158047144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).