3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole

C10H10N4O3 — CID 10105417

IUPAC3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
SMILESCCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H10N4O3/c1-2-17-10-11-7-13(12-10)8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3
InChIKeyMFTLJKJVHLSQSE-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.57
Rot. Bonds4

About 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole

3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 10105417) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
PubChem CID10105417
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
SMILESCCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H10N4O3/c1-2-17-10-11-7-13(12-10)8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3
InChIKeyMFTLJKJVHLSQSE-UHFFFAOYSA-N
XLogP1.57
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.57
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

1-(4-nitrophenyl)-3-propoxy-1,2,4-triazole
CID 10377322
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
3-(4-ethoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749581
3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
CID 154572978
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 18756442
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
N-(2-ethoxypyrimidin-5-yl)-4-nitrobenzenesulfonamide
CID 122302186
ethyl 3-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 134143237

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole (CID 10105417) is 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole is CCOc1ncn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is MFTLJKJVHLSQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-2-17-10-11-7-13(12-10)8-3-5-9(6-4-8)14(15)16/h3-7H,2H2,1H3.
What are the key properties of 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole?
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 234.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 10105417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).