(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

C23H27Cl3N8O3 — CID 136664434

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol (PubChem CID 136664434) has the molecular formula C23H27Cl3N8O3 and a molecular weight of 569.88 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol.

Molecular Properties

• Compound Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
• PubChem CID: 136664434
• Molecular Formula: C23H27Cl3N8O3
• Molecular Weight: 569.88 g/mol
• Exact Mass: 568.13
• IUPAC Name: (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
• SMILES: CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C14H17Cl2N3O.C9H10ClN5O2/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h4-5,7,9-10,20H,2-3,6,8H2,1H3;1-2,5H,3-4,6H2,(H,11,13)
• InChIKey: GEXFLHZOEHWLPK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?

The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol (CID 136664434) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol.

What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?

The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol is CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?

The InChIKey is GEXFLHZOEHWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O.C9H10ClN5O2/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h4-5,7,9-10,20H,2-3,6,8H2,1H3;1-2,5H,3-4,6H2,(H,11,13).

What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol?

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol has a molecular weight of 569.88 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol is sourced from PubChem (CID 136664434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).