4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole

C13H14Br3N3O2 — CID 66214816

IUPAC4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole
SMILESCCOC(OCC)c1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C13H14Br3N3O2/c1-3-20-13(21-4-2)11-7-19(18-17-11)12-9(15)5-8(14)6-10(12)16/h5-7,13H,3-4H2,1-2H3
InChIKeyOHPASZSBTONBSN-UHFFFAOYSA-N
MW483.99 g/mol
LogP4.63
Rot. Bonds6

About 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole

4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole (PubChem CID 66214816) has the molecular formula C13H14Br3N3O2 and a molecular weight of 483.99 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole
PubChem CID66214816
Molecular FormulaC13H14Br3N3O2
Molecular Weight483.99 g/mol
Exact Mass480.86
IUPAC Name4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole
SMILESCCOC(OCC)c1cn(-c2c(Br)cc(Br)cc2Br)nn1
InChIInChI=1S/C13H14Br3N3O2/c1-3-20-13(21-4-2)11-7-19(18-17-11)12-9(15)5-8(14)6-10(12)16/h5-7,13H,3-4H2,1-2H3
InChIKeyOHPASZSBTONBSN-UHFFFAOYSA-N
XLogP4.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole (CID 66214816) is 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole is CCOC(OCC)c1cn(-c2c(Br)cc(Br)cc2Br)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole?
The InChIKey is OHPASZSBTONBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3O2/c1-3-20-13(21-4-2)11-7-19(18-17-11)12-9(15)5-8(14)6-10(12)16/h5-7,13H,3-4H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole?
4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole has a molecular weight of 483.99 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(2,4,6-tribromophenyl)triazole is sourced from PubChem (CID 66214816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).