3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole

C10H10N4O3 — CID 90135521

IUPAC3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
SMILESCOc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3
InChIKeyORKFSKCYGHODCE-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.40
Rot. Bonds3

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

3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole (PubChem CID 90135521) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
PubChem CID90135521
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
SMILESCOc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3
InChIKeyORKFSKCYGHODCE-UHFFFAOYSA-N
XLogP1.40
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole (CID 90135521) is 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole is COc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is ORKFSKCYGHODCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-13-6-11-10(12-13)7-4-3-5-8(14(15)16)9(7)17-2/h3-6H,1-2H3.
What are the key properties of 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 234.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 90135521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).