4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile

C17H15N5O2 — CID 560958

IUPAC4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CN(Cc3ccccc3)CC([N+](=O)[O-])=N2)cc1
InChIInChI=1S/C17H15N5O2/c18-10-14-6-8-16(9-7-14)21-13-20(12-17(19-21)22(23)24)11-15-4-2-1-3-5-15/h1-9H,11-13H2
InChIKeyLWKSVHUZIOSJRG-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.43
Rot. Bonds3

About 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile

4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile (PubChem CID 560958) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile
PubChem CID560958
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CN(Cc3ccccc3)CC([N+](=O)[O-])=N2)cc1
InChIInChI=1S/C17H15N5O2/c18-10-14-6-8-16(9-7-14)21-13-20(12-17(19-21)22(23)24)11-15-4-2-1-3-5-15/h1-9H,11-13H2
InChIKeyLWKSVHUZIOSJRG-UHFFFAOYSA-N
XLogP2.43
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile?
The IUPAC name of 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile (CID 560958) is 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile is N#Cc1ccc(N2CN(Cc3ccccc3)CC([N+](=O)[O-])=N2)cc1.
What is the InChIKey of 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile?
The InChIKey is LWKSVHUZIOSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c18-10-14-6-8-16(9-7-14)21-13-20(12-17(19-21)22(23)24)11-15-4-2-1-3-5-15/h1-9H,11-13H2.
What are the key properties of 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile?
4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile has a molecular weight of 321.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzonitrile is sourced from PubChem (CID 560958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).