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

C13H13BrF3N3O — CID 163922959

IUPAC5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrF3N3O/c1-2-7-21-8-20-11(9-3-5-10(14)6-4-9)18-12(19-20)13(15,16)17/h3-6H,2,7-8H2,1H3
InChIKeyRCALTLIXANYYQG-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.11
Rot. Bonds5

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

5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 163922959) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID163922959
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1
InChIInChI=1S/C13H13BrF3N3O/c1-2-7-21-8-20-11(9-3-5-10(14)6-4-9)18-12(19-20)13(15,16)17/h3-6H,2,7-8H2,1H3
InChIKeyRCALTLIXANYYQG-UHFFFAOYSA-N
XLogP4.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 163922959) is 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole is CCCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is RCALTLIXANYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-2-7-21-8-20-11(9-3-5-10(14)6-4-9)18-12(19-20)13(15,16)17/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 364.17 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(propoxymethyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 163922959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).