5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole

C18H19N5O3 — CID 27143161

IUPAC5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
SMILESCCCn1nnnc1COc1ccc([N+](=O)[O-])cc1Cc1ccccc1
InChIInChI=1S/C18H19N5O3/c1-2-10-22-18(19-20-21-22)13-26-17-9-8-16(23(24)25)12-15(17)11-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3
InChIKeyMAPISMWYFIVYSX-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.16
Rot. Bonds8

About 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole

5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole (PubChem CID 27143161) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
PubChem CID27143161
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
SMILESCCCn1nnnc1COc1ccc([N+](=O)[O-])cc1Cc1ccccc1
InChIInChI=1S/C18H19N5O3/c1-2-10-22-18(19-20-21-22)13-26-17-9-8-16(23(24)25)12-15(17)11-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3
InChIKeyMAPISMWYFIVYSX-UHFFFAOYSA-N
XLogP3.16
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.16
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-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
CID 7736886
(1-butyltetrazol-5-yl)methyl 2-(2-benzylphenoxy)acetate
CID 55390176
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558715
(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010252
2-(2-benzyl-4-nitrophenoxy)-N-(2-ethylphenyl)acetamide
CID 27143091
7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
CID 78812827
2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 27143021
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
3-[(1-butyltetrazol-5-yl)methoxy]-4-methoxybenzaldehyde
CID 102604048
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
N-methyl-1-[5-nitro-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43472667

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole?
The IUPAC name of 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole (CID 27143161) is 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole.
What is the SMILES notation for 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole?
The canonical SMILES for 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole is CCCn1nnnc1COc1ccc([N+](=O)[O-])cc1Cc1ccccc1.
What is the InChIKey of 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole?
The InChIKey is MAPISMWYFIVYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-2-10-22-18(19-20-21-22)13-26-17-9-8-16(23(24)25)12-15(17)11-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole?
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole has a molecular weight of 353.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole is sourced from PubChem (CID 27143161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).