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

C16H14Cl2N4O2 — CID 560963

IUPAC4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2cc(Cl)cc(Cl)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H14Cl2N4O2/c17-13-6-14(18)8-15(7-13)21-11-20(10-16(19-21)22(23)24)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyPQVBYEXUODORDY-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.86
Rot. Bonds3

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

4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine (PubChem CID 560963) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine.

Molecular Properties

Compound Name4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
PubChem CID560963
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine
SMILESO=[N+]([O-])C1=NN(c2cc(Cl)cc(Cl)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C16H14Cl2N4O2/c17-13-6-14(18)8-15(7-13)21-11-20(10-16(19-21)22(23)24)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyPQVBYEXUODORDY-UHFFFAOYSA-N
XLogP3.86
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.86
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-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The IUPAC name of 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine (CID 560963) is 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine.
What is the SMILES notation for 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The canonical SMILES for 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine is O=[N+]([O-])C1=NN(c2cc(Cl)cc(Cl)c2)CN(Cc2ccccc2)C1.
What is the InChIKey of 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
The InChIKey is PQVBYEXUODORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-13-6-14(18)8-15(7-13)21-11-20(10-16(19-21)22(23)24)9-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine?
4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine has a molecular weight of 365.22 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3,5-dichlorophenyl)-6-nitro-3,5-dihydro-1,2,4-triazine is sourced from PubChem (CID 560963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).