methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate

C12H11FN4O4 — CID 104699097

IUPACmethyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(-n2nc(C)nc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN4O4/c1-6-14-7(2)16(15-6)10-4-8(12(18)21-3)9(13)5-11(10)17(19)20/h4-5H,1-3H3
InChIKeyKNFCXVAIVKCWNX-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.72
Rot. Bonds3

About methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate

methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate (PubChem CID 104699097) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
PubChem CID104699097
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Namemethyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(-n2nc(C)nc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN4O4/c1-6-14-7(2)16(15-6)10-4-8(12(18)21-3)9(13)5-11(10)17(19)20/h4-5H,1-3H3
InChIKeyKNFCXVAIVKCWNX-UHFFFAOYSA-N
XLogP1.72
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699083
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate (CID 104699097) is methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(-n2nc(C)nc2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate?
The InChIKey is KNFCXVAIVKCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-6-14-7(2)16(15-6)10-4-8(12(18)21-3)9(13)5-11(10)17(19)20/h4-5H,1-3H3.
What are the key properties of methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate?
methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate has a molecular weight of 294.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).