3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole

C11H11BrFN3O — CID 58371949

IUPAC3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C11H11BrFN3O/c1-17-5-4-16-7-14-11(15-16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5H2,1H3
InChIKeyGDWLUDPQJKSHHV-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.49
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole

3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 58371949) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole
PubChem CID58371949
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C11H11BrFN3O/c1-17-5-4-16-7-14-11(15-16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5H2,1H3
InChIKeyGDWLUDPQJKSHHV-UHFFFAOYSA-N
XLogP2.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10308636, Example 82
CID 123862517
3-(4-bromophenyl)-4-methyl-4H-1,2,4-triazole
CID 79014882
3-(2-bromophenyl)-4-methyl-4H-1,2,4-triazole
CID 26316547
3-(4-Bromophenyl)-1-ethyl-5-phenyl-1,2,4-triazole
CID 155541483
5-(4-bromophenyl)-1-methyl-1H-1,2,4-triazole
CID 84700554
3-(3-bromo-4-methylphenyl)-1-methyl-1H-1,2,4-triazole
CID 90275685
1-[5-(4-fluorophenyl)-1H-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
CID 129613087
1-[(5-Bromo-2-fluorophenyl)methyl]-3,5-diethyl-1,2,4-triazole
CID 72108868
(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
CID 124856023
2-[3-(4-Fluorophenyl)-1,2,4-triazol-1-yl]ethanol
CID 57417702
[3-(3-Bromo-2-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276590
[3-(4-Bromo-3-fluorophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276605

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole (CID 58371949) is 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnc(-c2ccc(Br)cc2F)n1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is GDWLUDPQJKSHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-17-5-4-16-7-14-11(15-16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole?
3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 300.13 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 58371949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).