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

C16H15ClN4O2 — CID 562678

IUPAC4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2ccc(Cl)cc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H15ClN4O2/c17-14-6-8-15(9-7-14)20-12-19(11-16(18-20)21(22)23)10-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyHJXVBZSTTNHXKA-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.21
Rot. Bonds3

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

4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine (PubChem CID 562678) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
PubChem CID562678
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2ccc(Cl)cc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H15ClN4O2/c17-14-6-8-15(9-7-14)20-12-19(11-16(18-20)21(22)23)10-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyHJXVBZSTTNHXKA-UHFFFAOYSA-N
XLogP3.21
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine (CID 562678) is 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine is O=[N+]([O-])C1=NN(c2ccc(Cl)cc2)CN(Cc2ccccc2)C1.
What is the InChIKey of 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The InChIKey is HJXVBZSTTNHXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c17-14-6-8-15(9-7-14)20-12-19(11-16(18-20)21(22)23)10-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine has a molecular weight of 330.78 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(4-chlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).