3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

C22H34ClN9O2 — CID 11948770

About 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 11948770) has the molecular formula C22H34ClN9O2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
• PubChem CID: 11948770
• Molecular Formula: C22H34ClN9O2
• Molecular Weight: 492.03 g/mol
• Exact Mass: 491.25
• IUPAC Name: 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
• SMILES: Cc1nnc(NN=Cc2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
• InChI: InChI=1S/C22H33N9O2.ClH/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23;/h12-16H,4-11,23H2,1-3H3,(H,26,27);1H
• InChIKey: GVQCQRDATWJHAO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 130.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.03
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?

The IUPAC name of 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 11948770) is 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

What is the SMILES notation for 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?

The canonical SMILES for 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is Cc1nnc(NN=Cc2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl.

What is the InChIKey of 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?

The InChIKey is GVQCQRDATWJHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O2.ClH/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23;/h12-16H,4-11,23H2,1-3H3,(H,26,27);1H.

What are the key properties of 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?

3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 492.03 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[2,4-bis(4-methylpiperidin-1-yl)-5-nitrophenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 11948770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).