2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile

C18H17N5O2 — CID 581874

IUPAC2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile
SMILESN#Cc1ccccc1N1CN(CCc2ccccc2)CC([N+](=O)[O-])=N1
InChIInChI=1S/C18H17N5O2/c19-12-16-8-4-5-9-17(16)22-14-21(13-18(20-22)23(24)25)11-10-15-6-2-1-3-7-15/h1-9H,10-11,13-14H2
InChIKeyUQKTVVWTGJXAJC-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.47
Rot. Bonds4

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

2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile (PubChem CID 581874) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile
PubChem CID581874
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile
SMILESN#Cc1ccccc1N1CN(CCc2ccccc2)CC([N+](=O)[O-])=N1
InChIInChI=1S/C18H17N5O2/c19-12-16-8-4-5-9-17(16)22-14-21(13-18(20-22)23(24)25)11-10-15-6-2-1-3-7-15/h1-9H,10-11,13-14H2
InChIKeyUQKTVVWTGJXAJC-UHFFFAOYSA-N
XLogP2.47
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.47
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 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile (CID 581874) is 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile is N#Cc1ccccc1N1CN(CCc2ccccc2)CC([N+](=O)[O-])=N1.
What is the InChIKey of 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile?
The InChIKey is UQKTVVWTGJXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c19-12-16-8-4-5-9-17(16)22-14-21(13-18(20-22)23(24)25)11-10-15-6-2-1-3-7-15/h1-9H,10-11,13-14H2.
What are the key properties of 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile?
2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile has a molecular weight of 335.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-nitro-4-(2-phenylethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzonitrile is sourced from PubChem (CID 581874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).