3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C73H70FN36O4S2+ — CID 159013334

About 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 159013334) has the molecular formula C73H70FN36O4S2+ and a molecular weight of 1598.74 g/mol. Its IUPAC name is 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159013334
• Molecular Formula: C73H70FN36O4S2+
• Molecular Weight: 1598.74 g/mol
• Exact Mass: 1597.58
• IUPAC Name: 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)[n+](-c3ncc(C)s3)[nH]2)cc(OC)c1.COc1ccccc1Nc1nc(N)n(-c2ncc(C#N)cn2)n1.Cc1cc(C)cc(Nc2nc(N)nn2-c2ncc(C)s2)c1.N#Cc1cnc(-n2nc(Nc3ccccc3F)nc2N)nc1.Nc1nc(Nc2cccc(O)c2)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C18H16N8O.C14H12N8O.C14H16N6O2S.C14H16N6S.C13H9FN8/c19-17-24-18(23-13-7-4-8-14(27)9-13)25-26(17)16-10-15(20-11-21-16)22-12-5-2-1-3-6-12;1-23-11-5-3-2-4-10(11)19-13-20-12(16)22(21-13)14-17-7-9(6-15)8-18-14;1-8-7-16-14(23-8)20-12(15)18-13(19-20)17-9-4-10(21-2)6-11(5-9)22-3;1-8-4-9(2)6-11(5-8)17-13-18-12(15)19-20(13)14-16-7-10(3)21-14;14-9-3-1-2-4-10(9)19-12-20-11(16)22(21-12)13-17-6-8(5-15)7-18-13/h1-11,27H,(H,20,21,22)(H3,19,23,24,25);2-5,7-8H,1H3,(H3,16,19,20,21);4-7H,1-3H3,(H3,15,17,18,19);4-7H,1-3H3,(H3,15,17,18,19);1-4,6-7H,(H3,16,19,20,21)/p+1
• InChIKey: YIXZYUWVSTUSEV-UHFFFAOYSA-O
• XLogP: 10.26
• TPSA: 556.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.74
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 159013334) is 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)[n+](-c3ncc(C)s3)[nH]2)cc(OC)c1.COc1ccccc1Nc1nc(N)n(-c2ncc(C#N)cn2)n1.Cc1cc(C)cc(Nc2nc(N)nn2-c2ncc(C)s2)c1.N#Cc1cnc(-n2nc(Nc3ccccc3F)nc2N)nc1.Nc1nc(Nc2cccc(O)c2)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is YIXZYUWVSTUSEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N8O.C14H12N8O.C14H16N6O2S.C14H16N6S.C13H9FN8/c19-17-24-18(23-13-7-4-8-14(27)9-13)25-26(17)16-10-15(20-11-21-16)22-12-5-2-1-3-6-12;1-23-11-5-3-2-4-10(11)19-13-20-12(16)22(21-13)14-17-7-9(6-15)8-18-14;1-8-7-16-14(23-8)20-12(15)18-13(19-20)17-9-4-10(21-2)6-11(5-9)22-3;1-8-4-9(2)6-11(5-8)17-13-18-12(15)19-20(13)14-16-7-10(3)21-14;14-9-3-1-2-4-10(9)19-12-20-11(16)22(21-12)13-17-6-8(5-15)7-18-13/h1-11,27H,(H,20,21,22)(H3,19,23,24,25);2-5,7-8H,1H3,(H3,16,19,20,21);4-7H,1-3H3,(H3,15,17,18,19);4-7H,1-3H3,(H3,15,17,18,19);1-4,6-7H,(H3,16,19,20,21)/p+1.

What are the key properties of 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1598.74 g/mol, XLogP of 10.26, 20 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenol;2-[5-amino-3-(2-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;2-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile;5-N-(3,5-dimethoxyphenyl)-2-(5-methyl-1,3-thiazol-2-yl)-1H-1,2,4-triazol-2-ium-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159013334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).