(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide

C12H17ClN6O2 — CID 135778493

About (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 135778493) has the molecular formula C12H17ClN6O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

• Compound Name: (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
• PubChem CID: 135778493
• Molecular Formula: C12H17ClN6O2
• Molecular Weight: 312.76 g/mol
• Exact Mass: 312.11
• IUPAC Name: (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
• SMILES: CC(C)N1CN/C(=N/[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
• InChI: InChI=1S/C12H17ClN6O2/c1-9(2)18-7-15-12(16-19(20)21)17(8-18)6-10-3-4-11(13)14-5-10/h3-5,9H,6-8H2,1-2H3,(H,15,16)
• InChIKey: MLTJSOKVOGKDOW-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 86.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.76
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?

The IUPAC name of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide (CID 135778493) is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide.

What is the SMILES notation for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?

The canonical SMILES for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide is CC(C)N1CN/C(=N/[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1.

What is the InChIKey of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?

The InChIKey is MLTJSOKVOGKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6O2/c1-9(2)18-7-15-12(16-19(20)21)17(8-18)6-10-3-4-11(13)14-5-10/h3-5,9H,6-8H2,1-2H3,(H,15,16).

What are the key properties of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 312.76 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 135778493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).