1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole

C14H18BrN3O2 — CID 66216429

IUPAC1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)13-9-18(17-16-13)11-7-6-10(3)12(15)8-11/h6-9,14H,4-5H2,1-3H3
InChIKeyGCDMHPAZASUYHZ-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole

1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole (PubChem CID 66216429) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole
PubChem CID66216429
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)13-9-18(17-16-13)11-7-6-10(3)12(15)8-11/h6-9,14H,4-5H2,1-3H3
InChIKeyGCDMHPAZASUYHZ-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-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole (CID 66216429) is 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(-c2ccc(C)c(Br)c2)nn1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole?
The InChIKey is GCDMHPAZASUYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-4-19-14(20-5-2)13-9-18(17-16-13)11-7-6-10(3)12(15)8-11/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole?
1-(3-bromo-4-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-(3-bromo-4-methylphenyl)-4-(diethoxymethyl)triazole is sourced from PubChem (CID 66216429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).