3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole

C13H14BrN3O — CID 167816387

IUPAC3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC(Oc1cccc(Br)c1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H14BrN3O/c1-8(18-11-4-2-3-10(14)7-11)12-15-13(17-16-12)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17)
InChIKeyXUNSWKWBXFERRF-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.58
Rot. Bonds4

About 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole

3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 167816387) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID167816387
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole
SMILESCC(Oc1cccc(Br)c1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H14BrN3O/c1-8(18-11-4-2-3-10(14)7-11)12-15-13(17-16-12)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17)
InChIKeyXUNSWKWBXFERRF-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole (CID 167816387) is 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole is CC(Oc1cccc(Br)c1)c1n[nH]c(C2CC2)n1.
What is the InChIKey of 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is XUNSWKWBXFERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8(18-11-4-2-3-10(14)7-11)12-15-13(17-16-12)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole?
3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 308.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenoxy)ethyl]-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 167816387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).