4-ethyl-1-(4-nitrophenyl)triazole

C10H10N4O2 — CID 53242307

IUPAC4-ethyl-1-(4-nitrophenyl)triazole
SMILESCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C10H10N4O2/c1-2-8-7-13(12-11-8)9-3-5-10(6-4-9)14(15)16/h3-7H,2H2,1H3
InChIKeyNSFJULHTFQSZNS-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.74
Rot. Bonds3

About 4-ethyl-1-(4-nitrophenyl)triazole

4-ethyl-1-(4-nitrophenyl)triazole (PubChem CID 53242307) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-ethyl-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-ethyl-1-(4-nitrophenyl)triazole
PubChem CID53242307
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-ethyl-1-(4-nitrophenyl)triazole
SMILESCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C10H10N4O2/c1-2-8-7-13(12-11-8)9-3-5-10(6-4-9)14(15)16/h3-7H,2H2,1H3
InChIKeyNSFJULHTFQSZNS-UHFFFAOYSA-N
XLogP1.74
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.74
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-ethyl-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-ethyl-1-(4-nitrophenyl)triazole (CID 53242307) is 4-ethyl-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-ethyl-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-ethyl-1-(4-nitrophenyl)triazole is CCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-ethyl-1-(4-nitrophenyl)triazole?
The InChIKey is NSFJULHTFQSZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-2-8-7-13(12-11-8)9-3-5-10(6-4-9)14(15)16/h3-7H,2H2,1H3.
What are the key properties of 4-ethyl-1-(4-nitrophenyl)triazole?
4-ethyl-1-(4-nitrophenyl)triazole has a molecular weight of 218.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 53242307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).