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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C76H74FN35O2S2 — CID 162144792

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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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 162144792) has the molecular formula C76H74FN35O2S2 and a molecular weight of 1592.80 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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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: 162144792
• Molecular Formula: C76H74FN35O2S2
• Molecular Weight: 1592.80 g/mol
• Exact Mass: 1591.62
• 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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1ccc(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)cc1.Cc1cc(C)cc(Nc2nc(N)n(-c3ncc(C)s3)n2)c1.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.C17H17N7O.2C14H16N6S.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;1-11(2)25-14-6-4-13(5-7-14)21-17-22-16(19)24(23-17)15-8-3-12(9-18)10-20-15;1-8-4-9(2)6-11(5-8)17-13-18-12(15)20(19-13)14-16-7-10(3)21-14;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);3-8,10-11H,1-2H3,(H3,19,21,22,23);2*4-7H,1-3H3,(H3,15,17,18,19);1-4,6-7H,(H3,16,19,20,21)
• InChIKey: ZKKHHJCMXZAALS-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 523.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.80
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 162144792) 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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is CC(C)Oc1ccc(Nc2nc(N)n(-c3ccc(C#N)cn3)n2)cc1.Cc1cc(C)cc(Nc2nc(N)n(-c3ncc(C)s3)n2)c1.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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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 ZKKHHJCMXZAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O.C17H17N7O.2C14H16N6S.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;1-11(2)25-14-6-4-13(5-7-14)21-17-22-16(19)24(23-17)15-8-3-12(9-18)10-20-15;1-8-4-9(2)6-11(5-8)17-13-18-12(15)20(19-13)14-16-7-10(3)21-14;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);3-8,10-11H,1-2H3,(H3,19,21,22,23);2*4-7H,1-3H3,(H3,15,17,18,19);1-4,6-7H,(H3,16,19,20,21).

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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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 1592.80 g/mol, XLogP of 12.82, 19 rotatable bonds, 12 hydrogen bond donors, and 39 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;6-[5-amino-3-(4-propan-2-yloxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(3,5-dimethylphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-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 162144792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).