3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine

C76H96N32O4S — CID 159353124

About 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine

3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 159353124) has the molecular formula C76H96N32O4S and a molecular weight of 1553.89 g/mol. Its IUPAC name is 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 159353124
• Molecular Formula: C76H96N32O4S
• Molecular Weight: 1553.89 g/mol
• Exact Mass: 1552.80
• IUPAC Name: 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: CN1CCN(c2nccc(-n3nc(Nc4ccc(CN5CCOCC5)cc4)nc3N)n2)CC1.COc1ccc(Nc2nc(N)n(-c3ncc(C)s3)n2)cc1OC.Nc1nc(Nc2ccc(CN3CCCC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(CN3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1
• InChI: InChI=1S/C22H30N10O.C22H29N9O.C18H21N7.C14H16N6O2S/c1-29-8-10-31(11-9-29)22-24-7-6-19(26-22)32-20(23)27-21(28-32)25-18-4-2-17(3-5-18)16-30-12-14-33-15-13-30;23-20-27-21(25-18-6-4-17(5-7-18)16-29-12-14-32-15-13-29)28-31(20)22-24-9-8-19(26-22)30-10-2-1-3-11-30;19-17-22-18(23-25(17)16-5-1-2-10-20-16)21-15-8-6-14(7-9-15)13-24-11-3-4-12-24;1-8-7-16-14(23-8)20-12(15)18-13(19-20)17-9-4-5-10(21-2)11(6-9)22-3/h2-7H,8-16H2,1H3,(H3,23,25,27,28);4-9H,1-3,10-16H2,(H3,23,25,27,28);1-2,5-10H,3-4,11-13H2,(H3,19,21,22,23);4-7H,1-3H3,(H3,15,17,18,19)
• InChIKey: LHOSVTVCOUPYDS-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 408.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 159353124) is 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2nccc(-n3nc(Nc4ccc(CN5CCOCC5)cc4)nc3N)n2)CC1.COc1ccc(Nc2nc(N)n(-c3ncc(C)s3)n2)cc1OC.Nc1nc(Nc2ccc(CN3CCCC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(CN3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1.

What is the InChIKey of 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is LHOSVTVCOUPYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N10O.C22H29N9O.C18H21N7.C14H16N6O2S/c1-29-8-10-31(11-9-29)22-24-7-6-19(26-22)32-20(23)27-21(28-32)25-18-4-2-17(3-5-18)16-30-12-14-33-15-13-30;23-20-27-21(25-18-6-4-17(5-7-18)16-29-12-14-32-15-13-29)28-31(20)22-24-9-8-19(26-22)30-10-2-1-3-11-30;19-17-22-18(23-25(17)16-5-1-2-10-20-16)21-15-8-6-14(7-9-15)13-24-11-3-4-12-24;1-8-7-16-14(23-8)20-12(15)18-13(19-20)17-9-4-5-10(21-2)11(6-9)22-3/h2-7H,8-16H2,1H3,(H3,23,25,27,28);4-9H,1-3,10-16H2,(H3,23,25,27,28);1-2,5-10H,3-4,11-13H2,(H3,19,21,22,23);4-7H,1-3H3,(H3,15,17,18,19).

What are the key properties of 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine?

3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1553.89 g/mol, XLogP of 8.13, 22 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3,4-dimethoxyphenyl)-1-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159353124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).