3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole

C15H15FN4O3 — CID 75502266

IUPAC3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(F)cc(OCc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C15H15FN4O3/c16-10-5-12(20(21)22)7-13(6-10)23-8-14-17-18-15(9-1-2-9)19(14)11-3-4-11/h5-7,9,11H,1-4,8H2
InChIKeyJBBQXQUVCNBMBX-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.12
Rot. Bonds6

About 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole

3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole (PubChem CID 75502266) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole
PubChem CID75502266
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(F)cc(OCc2nnc(C3CC3)n2C2CC2)c1
InChIInChI=1S/C15H15FN4O3/c16-10-5-12(20(21)22)7-13(6-10)23-8-14-17-18-15(9-1-2-9)19(14)11-3-4-11/h5-7,9,11H,1-4,8H2
InChIKeyJBBQXQUVCNBMBX-UHFFFAOYSA-N
XLogP3.12
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.12
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 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole (CID 75502266) is 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole is O=[N+]([O-])c1cc(F)cc(OCc2nnc(C3CC3)n2C2CC2)c1.
What is the InChIKey of 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole?
The InChIKey is JBBQXQUVCNBMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c16-10-5-12(20(21)22)7-13(6-10)23-8-14-17-18-15(9-1-2-9)19(14)11-3-4-11/h5-7,9,11H,1-4,8H2.
What are the key properties of 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole has a molecular weight of 318.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[(3-fluoro-5-nitrophenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 75502266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).