1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate

C14H16N4O6 — CID 139213602

IUPAC1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate
SMILESCOc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCc1cn[nH]n1
InChIInChI=1S/C14H16N4O6/c1-8(24-9(2)19)11-4-13(22-3)14(5-12(11)18(20)21)23-7-10-6-15-17-16-10/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyVMAUSFZASDMBGO-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.92
Rot. Bonds7

About 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate

1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate (PubChem CID 139213602) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate
PubChem CID139213602
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate
SMILESCOc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCc1cn[nH]n1
InChIInChI=1S/C14H16N4O6/c1-8(24-9(2)19)11-4-13(22-3)14(5-12(11)18(20)21)23-7-10-6-15-17-16-10/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyVMAUSFZASDMBGO-UHFFFAOYSA-N
XLogP1.92
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate (CID 139213602) is 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate is COc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCc1cn[nH]n1.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate?
The InChIKey is VMAUSFZASDMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-8(24-9(2)19)11-4-13(22-3)14(5-12(11)18(20)21)23-7-10-6-15-17-16-10/h4-6,8H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate?
1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate has a molecular weight of 336.30 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-(2H-triazol-4-ylmethoxy)phenyl]ethyl acetate is sourced from PubChem (CID 139213602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).