3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole

C10H8BrF2N3O — CID 134501553

IUPAC3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole
SMILESCC(Oc1cc(F)cc(F)c1)c1nc(Br)n[nH]1
InChIInChI=1S/C10H8BrF2N3O/c1-5(9-14-10(11)16-15-9)17-8-3-6(12)2-7(13)4-8/h2-5H,1H3,(H,14,15,16)
InChIKeyYYXSLXPJOSWCHN-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.99
Rot. Bonds3

About 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole

3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 134501553) has the molecular formula C10H8BrF2N3O and a molecular weight of 304.09 g/mol. Its IUPAC name is 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole
PubChem CID134501553
Molecular FormulaC10H8BrF2N3O
Molecular Weight304.09 g/mol
Exact Mass302.98
IUPAC Name3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole
SMILESCC(Oc1cc(F)cc(F)c1)c1nc(Br)n[nH]1
InChIInChI=1S/C10H8BrF2N3O/c1-5(9-14-10(11)16-15-9)17-8-3-6(12)2-7(13)4-8/h2-5H,1H3,(H,14,15,16)
InChIKeyYYXSLXPJOSWCHN-UHFFFAOYSA-N
XLogP2.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Phenoxymethyl)-1H-1,2,4-triazol-5-amine
CID 3780076
4-(3-phenoxypropyl)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122589
4-[3-(4-fluorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122658
[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 75419345
ethyl 5-(phenoxymethyl)-1 H-1,2,4-triazole-3-carboxylate
CID 63381459
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 16231204
3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
CID 94377632
5-[(1S)-1-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(2-methoxyethyl)-1,2,4-triazole
CID 97443900
5-[(2-methoxyphenoxy)methyl]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole
CID 125516337
1-[(1S)-1-[5-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidine
CID 164634543
5-(1-phenoxyethyl)-1H-1,2,4-triazole-3-sulfonyl fluoride
CID 23337881
2-(3,4-difluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 49382552

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole (CID 134501553) is 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole is CC(Oc1cc(F)cc(F)c1)c1nc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is YYXSLXPJOSWCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3O/c1-5(9-14-10(11)16-15-9)17-8-3-6(12)2-7(13)4-8/h2-5H,1H3,(H,14,15,16).
What are the key properties of 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole?
3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 304.09 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(3,5-difluorophenoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 134501553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).