4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole

C16H14N4O2 — CID 101386268

IUPAC4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole
SMILESO=[N+]([O-])CC(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H14N4O2/c21-20(22)11-14(12-7-3-1-4-8-12)16-15(17-19-18-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18,19)
InChIKeyYWHYFGNMYHNEMY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.88
Rot. Bonds5

About 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole

4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole (PubChem CID 101386268) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole
PubChem CID101386268
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole
SMILESO=[N+]([O-])CC(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H14N4O2/c21-20(22)11-14(12-7-3-1-4-8-12)16-15(17-19-18-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18,19)
InChIKeyYWHYFGNMYHNEMY-UHFFFAOYSA-N
XLogP2.88
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4,5-Diphenyl-1,2,3-triazole
CID 613500
1,2,3-Triazolo(4,5-d)(2)benzazepine, 2,4-dihydro-6-phenyl-
CID 3060450
3,4-Diphenyl-1,2,5-oxadiazole 2-oxide
CID 243037
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
4-benzyl-5-phenyl-2H-triazole
CID 90419782
4-phenyl-5-(1-phenylethenyl)-2H-triazole
CID 101859600
5-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 149252697
4-[5-fluoro-2-(3-nitrophenyl)phenyl]-5-methyl-2H-triazole
CID 172579046
4-(1-Azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-1,2,3-triazole
CID 13125623
4-[Azido(diphenyl)methyl]-5-phenyl-2H-1,2,3-triazole
CID 13125624
4-[Azido(phenyl)methyl]-5-phenyl-2H-1,2,3-triazole
CID 13125625
4-[Azido(3-nitrophenyl)methyl]-5-phenyl-2H-1,2,3-triazole
CID 13125626

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole?
The IUPAC name of 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole (CID 101386268) is 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole.
What is the SMILES notation for 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole?
The canonical SMILES for 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole is O=[N+]([O-])CC(c1ccccc1)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole?
The InChIKey is YWHYFGNMYHNEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-20(22)11-14(12-7-3-1-4-8-12)16-15(17-19-18-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18,19).
What are the key properties of 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole?
4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole has a molecular weight of 294.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitro-1-phenylethyl)-5-phenyl-2H-triazole is sourced from PubChem (CID 101386268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).