4-(diethoxymethyl)-1-(2-nitrophenyl)triazole

C13H16N4O4 — CID 66215222

IUPAC4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H16N4O4/c1-3-20-13(21-4-2)10-9-16(15-14-10)11-7-5-6-8-12(11)17(18)19/h5-9,13H,3-4H2,1-2H3
InChIKeyDYSCKQTYRKDROU-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.25
Rot. Bonds7

About 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole

4-(diethoxymethyl)-1-(2-nitrophenyl)triazole (PubChem CID 66215222) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
PubChem CID66215222
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H16N4O4/c1-3-20-13(21-4-2)10-9-16(15-14-10)11-7-5-6-8-12(11)17(18)19/h5-9,13H,3-4H2,1-2H3
InChIKeyDYSCKQTYRKDROU-UHFFFAOYSA-N
XLogP2.25
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.25
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

4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
CID 82757992
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
1-(2-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
CID 66214609
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
CID 134158916
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole (CID 66215222) is 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole is CCOC(OCC)c1cn(-c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole?
The InChIKey is DYSCKQTYRKDROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-20-13(21-4-2)10-9-16(15-14-10)11-7-5-6-8-12(11)17(18)19/h5-9,13H,3-4H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole?
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole has a molecular weight of 292.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(2-nitrophenyl)triazole is sourced from PubChem (CID 66215222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).