3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C79H98N26O — CID 157464655

About 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 157464655) has the molecular formula C79H98N26O and a molecular weight of 1427.83 g/mol. Its IUPAC name is 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 157464655
• Molecular Formula: C79H98N26O
• Molecular Weight: 1427.83 g/mol
• Exact Mass: 1426.84
• IUPAC Name: 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: N#CC1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCN(C3CC3)CC2)CC1.N#CCC(=O)N1CCN(C2CCC(c3ccc(Nc4nc(N)n(-c5ccccn5)n4)cc3)CC2)CC1.Nc1nc(Nc2ccc(C3CCC(N4CCN(C5CC5)CC4)CC3)cc2)nn1-c1ccccn1
• InChI: InChI=1S/C27H33N9.C26H31N9O.C26H34N8/c28-19-27(12-10-23(11-13-27)35-17-15-34(16-18-35)22-8-9-22)20-4-6-21(7-5-20)31-26-32-25(29)36(33-26)24-3-1-2-14-30-24;27-13-12-24(36)34-17-15-33(16-18-34)22-10-6-20(7-11-22)19-4-8-21(9-5-19)30-26-31-25(28)35(32-26)23-3-1-2-14-29-23;27-25-30-26(31-34(25)24-3-1-2-14-28-24)29-21-8-4-19(5-9-21)20-6-10-22(11-7-20)32-15-17-33(18-16-32)23-12-13-23/h1-7,14,22-23H,8-13,15-18H2,(H3,29,31,32,33);1-5,8-9,14,20,22H,6-7,10-12,15-18H2,(H3,28,30,31,32);1-5,8-9,14,20,22-23H,6-7,10-13,15-18H2,(H3,27,29,30,31)
• InChIKey: BUIFFYGYYPNPRY-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 329.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.83
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 157464655) is 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is N#CC1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCN(C3CC3)CC2)CC1.N#CCC(=O)N1CCN(C2CCC(c3ccc(Nc4nc(N)n(-c5ccccn5)n4)cc3)CC2)CC1.Nc1nc(Nc2ccc(C3CCC(N4CCN(C5CC5)CC4)CC3)cc2)nn1-c1ccccn1.

What is the InChIKey of 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is BUIFFYGYYPNPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9.C26H31N9O.C26H34N8/c28-19-27(12-10-23(11-13-27)35-17-15-34(16-18-35)22-8-9-22)20-4-6-21(7-5-20)31-26-32-25(29)36(33-26)24-3-1-2-14-30-24;27-13-12-24(36)34-17-15-33(16-18-34)22-10-6-20(7-11-22)19-4-8-21(9-5-19)30-26-31-25(28)35(32-26)23-3-1-2-14-29-23;27-25-30-26(31-34(25)24-3-1-2-14-28-24)29-21-8-4-19(5-9-21)20-6-10-22(11-7-20)32-15-17-33(18-16-32)23-12-13-23/h1-7,14,22-23H,8-13,15-18H2,(H3,29,31,32,33);1-5,8-9,14,20,22H,6-7,10-12,15-18H2,(H3,28,30,31,32);1-5,8-9,14,20,22-23H,6-7,10-13,15-18H2,(H3,27,29,30,31).

What are the key properties of 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1427.83 g/mol, XLogP of 10.34, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]cyclohexyl]piperazin-1-yl]-3-oxopropanenitrile;1-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-4-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carbonitrile;3-N-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157464655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).