4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole

C16H13N5O5 — CID 127038779

IUPAC4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3cccc([N+](=O)[O-])c3)nn2)cc1
InChIInChI=1S/C16H13N5O5/c22-20(23)14-6-4-12(5-7-14)9-19-10-13(17-18-19)11-26-16-3-1-2-15(8-16)21(24)25/h1-8,10H,9,11H2
InChIKeyQOWWZBZWDGBVCL-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.72
Rot. Bonds7

About 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole

4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole (PubChem CID 127038779) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
PubChem CID127038779
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(COc3cccc([N+](=O)[O-])c3)nn2)cc1
InChIInChI=1S/C16H13N5O5/c22-20(23)14-6-4-12(5-7-14)9-19-10-13(17-18-19)11-26-16-3-1-2-15(8-16)21(24)25/h1-8,10H,9,11H2
InChIKeyQOWWZBZWDGBVCL-UHFFFAOYSA-N
XLogP2.72
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
N-(3-chlorophenyl)-8-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
CID 162643587
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
CID 166347389
2-[2-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]-1H-benzimidazole
CID 71732261
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163297343
2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
CID 171904962
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The IUPAC name of 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole (CID 127038779) is 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole is O=[N+]([O-])c1ccc(Cn2cc(COc3cccc([N+](=O)[O-])c3)nn2)cc1.
What is the InChIKey of 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole?
The InChIKey is QOWWZBZWDGBVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5/c22-20(23)14-6-4-12(5-7-14)9-19-10-13(17-18-19)11-26-16-3-1-2-15(8-16)21(24)25/h1-8,10H,9,11H2.
What are the key properties of 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole?
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole has a molecular weight of 355.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 127038779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).