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

C9H8N4O3 — CID 58748366

IUPAC1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-16-9-4-7(12-6-10-5-11-12)2-3-8(9)13(14)15/h2-6H,1H3
InChIKeyOXNJXEKFMUFVCZ-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.18
Rot. Bonds3

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

1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole (PubChem CID 58748366) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
PubChem CID58748366
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O3/c1-16-9-4-7(12-6-10-5-11-12)2-3-8(9)13(14)15/h2-6H,1H3
InChIKeyOXNJXEKFMUFVCZ-UHFFFAOYSA-N
XLogP1.18
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.18
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-nitro-3-propoxyphenyl)-1,2,4-triazole
CID 63812476
4-bromo-1-(3-methoxy-4-nitrophenyl)pyrazole
CID 63677500
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
CID 82512716
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
CID 133389749
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
1-(3-methoxy-4-nitrophenyl)-2-methylimidazole
CID 11424789
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 161407904

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole (CID 58748366) is 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole is COc1cc(-n2cncn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole?
The InChIKey is OXNJXEKFMUFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-16-9-4-7(12-6-10-5-11-12)2-3-8(9)13(14)15/h2-6H,1H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole?
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole has a molecular weight of 220.19 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 58748366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).