[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate

C16H11FN4O4 — CID 146036331

IUPAC[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
SMILESO=C(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C16H11FN4O4/c17-12-3-1-11(2-4-12)16(22)25-10-13-9-20(19-18-13)14-5-7-15(8-6-14)21(23)24/h1-9H,10H2
InChIKeyDPNFEDIFOCPBIE-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.67
Rot. Bonds5

About [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate

[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 146036331) has the molecular formula C16H11FN4O4 and a molecular weight of 342.29 g/mol. Its IUPAC name is [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
PubChem CID146036331
Molecular FormulaC16H11FN4O4
Molecular Weight342.29 g/mol
Exact Mass342.08
IUPAC Name[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate
SMILESO=C(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccc(F)cc1
InChIInChI=1S/C16H11FN4O4/c17-12-3-1-11(2-4-12)16(22)25-10-13-9-20(19-18-13)14-5-7-15(8-6-14)21(23)24/h1-9H,10H2
InChIKeyDPNFEDIFOCPBIE-UHFFFAOYSA-N
XLogP2.67
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.67
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

[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
[1-(4-chlorophenyl)triazol-4-yl]methyl 1-methylpyrazole-4-carboxylate
CID 71973725
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
CID 47780435

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate (CID 146036331) is [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate is O=C(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)c1ccc(F)cc1.
What is the InChIKey of [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is DPNFEDIFOCPBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O4/c17-12-3-1-11(2-4-12)16(22)25-10-13-9-20(19-18-13)14-5-7-15(8-6-14)21(23)24/h1-9H,10H2.
What are the key properties of [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate?
[1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 342.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)triazol-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 146036331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).