1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole

C14H18BrN3O2 — CID 82757992

IUPAC1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(C)ccc2Br)nn1
InChIInChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-10(3)6-7-11(13)15/h6-9,14H,4-5H2,1-3H3
InChIKeyTXUXHMCINUUMGP-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.41
Rot. Bonds6

About 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole

1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole (PubChem CID 82757992) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
PubChem CID82757992
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(C)ccc2Br)nn1
InChIInChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-10(3)6-7-11(13)15/h6-9,14H,4-5H2,1-3H3
InChIKeyTXUXHMCINUUMGP-UHFFFAOYSA-N
XLogP3.41
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.41
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 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole (CID 82757992) is 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(-c2cc(C)ccc2Br)nn1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole?
The InChIKey is TXUXHMCINUUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-10(3)6-7-11(13)15/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole?
1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole has a molecular weight of 340.22 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-4-(diethoxymethyl)triazole is sourced from PubChem (CID 82757992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).