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

C14H17BrFN3O2 — CID 107590389

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(Br)c(F)cc2C)nn1
InChIInChI=1S/C14H17BrFN3O2/c1-4-20-14(21-5-2)12-8-19(18-17-12)13-7-10(15)11(16)6-9(13)3/h6-8,14H,4-5H2,1-3H3
InChIKeyVOGLQXFBPNSWTF-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.55
Rot. Bonds6

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

1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole (PubChem CID 107590389) has the molecular formula C14H17BrFN3O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
PubChem CID107590389
Molecular FormulaC14H17BrFN3O2
Molecular Weight358.21 g/mol
Exact Mass357.05
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(Br)c(F)cc2C)nn1
InChIInChI=1S/C14H17BrFN3O2/c1-4-20-14(21-5-2)12-8-19(18-17-12)13-7-10(15)11(16)6-9(13)3/h6-8,14H,4-5H2,1-3H3
InChIKeyVOGLQXFBPNSWTF-UHFFFAOYSA-N
XLogP3.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.55
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-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole (CID 107590389) is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(-c2cc(Br)c(F)cc2C)nn1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole?
The InChIKey is VOGLQXFBPNSWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O2/c1-4-20-14(21-5-2)12-8-19(18-17-12)13-7-10(15)11(16)6-9(13)3/h6-8,14H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole?
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole has a molecular weight of 358.21 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(diethoxymethyl)triazole is sourced from PubChem (CID 107590389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).