3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C70H80F3N29O8S — CID 158637056

About 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 158637056) has the molecular formula C70H80F3N29O8S and a molecular weight of 1544.67 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 158637056
• Molecular Formula: C70H80F3N29O8S
• Molecular Weight: 1544.67 g/mol
• Exact Mass: 1543.64
• IUPAC Name: 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1N1CCOCC1.CN1CCN(c2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)CC1.COc1cc(Nc2nc(N)n(-c3ccc(C(F)(F)F)cn3)n2)cc2c1OCO2.COc1ccc(Nc2nc(N)n(-c3nccs3)n2)cc1OC
• InChI: InChI=1S/C21H28N10O.C20H25N7O2.C16H13F3N6O3.C13H14N6O2S/c1-28-8-10-30(11-9-28)21-23-7-6-18(25-21)31-19(22)26-20(27-31)24-16-2-4-17(5-3-16)29-12-14-32-15-13-29;1-14(2)29-17-13-15(6-7-16(17)26-9-11-28-12-10-26)23-20-24-19(21)27(25-20)18-5-3-4-8-22-18;1-26-10-4-9(5-11-13(10)28-7-27-11)22-15-23-14(20)25(24-15)12-3-2-8(6-21-12)16(17,18)19;1-20-9-4-3-8(7-10(9)21-2)16-12-17-11(14)19(18-12)13-15-5-6-22-13/h2-7H,8-15H2,1H3,(H3,22,24,26,27);3-8,13-14H,9-12H2,1-2H3,(H3,21,23,24,25);2-6H,7H2,1H3,(H3,20,22,23,24);3-7H,1-2H3,(H3,14,16,17,18)
• InChIKey: HZXBISBODRNCIZ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 426.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1544.67
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 158637056) is 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CC(C)Oc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1N1CCOCC1.CN1CCN(c2nccc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)n2)CC1.COc1cc(Nc2nc(N)n(-c3ccc(C(F)(F)F)cn3)n2)cc2c1OCO2.COc1ccc(Nc2nc(N)n(-c3nccs3)n2)cc1OC.

What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is HZXBISBODRNCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O.C20H25N7O2.C16H13F3N6O3.C13H14N6O2S/c1-28-8-10-30(11-9-28)21-23-7-6-18(25-21)31-19(22)26-20(27-31)24-16-2-4-17(5-3-16)29-12-14-32-15-13-29;1-14(2)29-17-13-15(6-7-16(17)26-9-11-28-12-10-26)23-20-24-19(21)27(25-20)18-5-3-4-8-22-18;1-26-10-4-9(5-11-13(10)28-7-27-11)22-15-23-14(20)25(24-15)12-3-2-8(6-21-12)16(17,18)19;1-20-9-4-3-8(7-10(9)21-2)16-12-17-11(14)19(18-12)13-15-5-6-22-13/h2-7H,8-15H2,1H3,(H3,22,24,26,27);3-8,13-14H,9-12H2,1-2H3,(H3,21,23,24,25);2-6H,7H2,1H3,(H3,20,22,23,24);3-7H,1-2H3,(H3,14,16,17,18).

What are the key properties of 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1544.67 g/mol, XLogP of 8.39, 20 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3,4-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158637056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).