1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole

C16H14N4O3 — CID 122190584

IUPAC1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole
SMILESCCOc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-15-8-4-6-13(10-15)19-11-16(17-18-19)12-5-3-7-14(9-12)20(21)22/h3-11H,2H2,1H3
InChIKeyRMVXSXVVTAGAGY-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole

1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole (PubChem CID 122190584) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole
PubChem CID122190584
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole
SMILESCCOc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-15-8-4-6-13(10-15)19-11-16(17-18-19)12-5-3-7-14(9-12)20(21)22/h3-11H,2H2,1H3
InChIKeyRMVXSXVVTAGAGY-UHFFFAOYSA-N
XLogP3.24
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.24
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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Related Compounds

4-[1-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736235
4-[1-[4-(3-fluoropropoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736237
4-[1-[4-(2-fluoroethoxy)phenyl]triazol-4-yl]-N,N-dimethylaniline
CID 16736456
4-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
N-[3-[1-(4-fluoro-3-methoxyphenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 46179730
1H-1,2,3-Triazole, 1,4-bis(4-methoxyphenyl)-
CID 11694809
5-(4-Methoxyphenyl)-1-(4-nitrophenyl)triazole
CID 2366343
1-benzyl-4-((4-nitrophenoxy)methyl)-1H-1,2,3-triazole
CID 56664989
4-(4-Methoxyphenyl)-1-(4-phenoxyphenyl)triazole
CID 11493912
1-(3-Methoxyphenyl)-4-(3-nitrophenyl)triazole
CID 122190583
1-[(4-Tert-butylphenyl)methyl]-4-(4-methoxy-2-nitrophenyl)triazole
CID 162644321

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole?
The IUPAC name of 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole (CID 122190584) is 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole.
What is the SMILES notation for 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole?
The canonical SMILES for 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole is CCOc1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole?
The InChIKey is RMVXSXVVTAGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-2-23-15-8-4-6-13(10-15)19-11-16(17-18-19)12-5-3-7-14(9-12)20(21)22/h3-11H,2H2,1H3.
What are the key properties of 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole?
1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole has a molecular weight of 310.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-4-(3-nitrophenyl)triazole is sourced from PubChem (CID 122190584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).