4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole

C14H18N4O4 — CID 25011712

IUPAC4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESCCOC(OCC)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C14H18N4O4/c1-3-21-14(22-4-2)13-10-17(16-15-13)9-11-5-7-12(8-6-11)18(19)20/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyAUETWUNVXHKPDZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.31
Rot. Bonds8

About 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole

4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole (PubChem CID 25011712) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
PubChem CID25011712
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESCCOC(OCC)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C14H18N4O4/c1-3-21-14(22-4-2)13-10-17(16-15-13)9-11-5-7-12(8-6-11)18(19)20/h5-8,10,14H,3-4,9H2,1-2H3
InChIKeyAUETWUNVXHKPDZ-UHFFFAOYSA-N
XLogP2.31
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
CID 66216555
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
3-[4-(diethoxymethyl)triazol-1-yl]-N,N-dimethylpropanamide
CID 66216352
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole (CID 25011712) is 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole is CCOC(OCC)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole?
The InChIKey is AUETWUNVXHKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-3-21-14(22-4-2)13-10-17(16-15-13)9-11-5-7-12(8-6-11)18(19)20/h5-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole?
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole has a molecular weight of 306.32 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 25011712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).