5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole

C9H8N4O3 — CID 90135671

IUPAC5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1c(-c2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-16-8-6(9-10-5-11-12-9)3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyCMGVPTUXPJERNL-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.39
Rot. Bonds3

About 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole

5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 90135671) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID90135671
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole
SMILESCOc1c(-c2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-16-8-6(9-10-5-11-12-9)3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12)
InChIKeyCMGVPTUXPJERNL-UHFFFAOYSA-N
XLogP1.39
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole (CID 90135671) is 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is COc1c(-c2ncn[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is CMGVPTUXPJERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-16-8-6(9-10-5-11-12-9)3-2-4-7(8)13(14)15/h2-5H,1H3,(H,10,11,12).
What are the key properties of 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole?
5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 220.19 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 90135671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).