1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole

C14H17BrFN3O2 — CID 66215154

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C14H17BrFN3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-5-6-11(15)7-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyLVSBARJRUCGQLD-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.30
Rot. Bonds7

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole

1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole (PubChem CID 66215154) has the molecular formula C14H17BrFN3O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole
PubChem CID66215154
Molecular FormulaC14H17BrFN3O2
Molecular Weight358.21 g/mol
Exact Mass357.05
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C14H17BrFN3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-5-6-11(15)7-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyLVSBARJRUCGQLD-UHFFFAOYSA-N
XLogP3.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.30
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-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole (CID 66215154) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(Cc2ccc(Br)cc2F)nn1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole?
The InChIKey is LVSBARJRUCGQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-5-6-11(15)7-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole?
1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole has a molecular weight of 358.21 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-(diethoxymethyl)triazole is sourced from PubChem (CID 66215154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).