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

C13H15ClN6O2 — CID 22450905

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

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 22450905) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

• Compound Name: (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
• PubChem CID: 22450905
• Molecular Formula: C13H15ClN6O2
• Molecular Weight: 322.76 g/mol
• Exact Mass: 322.09
• IUPAC Name: (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
• SMILES: C#CCN1CN(C)CN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
• InChI: InChI=1S/C13H15ClN6O2/c1-3-6-18-9-17(2)10-19(13(18)16-20(21)22)8-11-4-5-12(14)15-7-11/h1,4-5,7H,6,8-10H2,2H3/b16-13-
• InChIKey: ZHXIZSSJURBKED-SSZFMOIBSA-N
• XLogP: 0.88
• TPSA: 78.11 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.76
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	0
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-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide?

The IUPAC name of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide (CID 22450905) is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide.

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

The canonical SMILES for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide is C#CCN1CN(C)CN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-].

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

The InChIKey is ZHXIZSSJURBKED-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c1-3-6-18-9-17(2)10-19(13(18)16-20(21)22)8-11-4-5-12(14)15-7-11/h1,4-5,7H,6,8-10H2,2H3/b16-13-.

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

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 322.76 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 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-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 22450905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).