4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine

C16H15N5O4 — CID 560952

IUPAC4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2ccccc2[N+](=O)[O-])CN(Cc2ccccc2)C1
InChIInChI=1S/C16H15N5O4/c22-20(23)15-9-5-4-8-14(15)19-12-18(11-16(17-19)21(24)25)10-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyZTLISGSJMMEAPW-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.46
Rot. Bonds4

About 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine

4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine (PubChem CID 560952) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine
PubChem CID560952
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2ccccc2[N+](=O)[O-])CN(Cc2ccccc2)C1
InChIInChI=1S/C16H15N5O4/c22-20(23)15-9-5-4-8-14(15)19-12-18(11-16(17-19)21(24)25)10-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyZTLISGSJMMEAPW-UHFFFAOYSA-N
XLogP2.46
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine (CID 560952) is 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine is O=[N+]([O-])C1=NN(c2ccccc2[N+](=O)[O-])CN(Cc2ccccc2)C1.
What is the InChIKey of 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine?
The InChIKey is ZTLISGSJMMEAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c22-20(23)15-9-5-4-8-14(15)19-12-18(11-16(17-19)21(24)25)10-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine?
4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine has a molecular weight of 341.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-nitro-2-(2-nitrophenyl)-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 560952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).