1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole

C12H11BrF3N3O — CID 162440134

IUPAC1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOCCc1nc(C(F)(F)F)nn1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF3N3O/c1-20-7-6-10-17-11(12(14,15)16)18-19(10)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeySSKMAANUPFWEJE-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 162440134) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID162440134
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOCCc1nc(C(F)(F)F)nn1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF3N3O/c1-20-7-6-10-17-11(12(14,15)16)18-19(10)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3
InChIKeySSKMAANUPFWEJE-UHFFFAOYSA-N
XLogP3.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 162440134) is 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole is COCCc1nc(C(F)(F)F)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is SSKMAANUPFWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-20-7-6-10-17-11(12(14,15)16)18-19(10)9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 350.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 162440134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).