2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid

C13H9BrN4O3 — CID 3022231

IUPAC2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-16-17-18(13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyXLLCREGXJYENGO-UHFFFAOYSA-N
MW349.14 g/mol
LogP2.45
Rot. Bonds4

About 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid

2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid (PubChem CID 3022231) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid
PubChem CID3022231
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-16-17-18(13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyXLLCREGXJYENGO-UHFFFAOYSA-N
XLogP2.45
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-(2-furyl)-1H-tetrazole
CID 763759
1H-Tetrazole-1-acetic acid, 5-(5-phenyl-2-furanyl)-
CID 3022236
2H-Tetrazole-2-acetic acid, 5-(5-(4-bromophenyl)-2-furanyl)-
CID 3022383
1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-
CID 3022048
1H-Tetrazole-1-acetic acid, 5-(5-(4-methylphenyl)-2-furanyl)-
CID 3022049
1H-Tetrazole-1-acetic acid, 5-(5-(4-chlorophenyl)-2-furanyl)-
CID 3022228
1H-Tetrazole-1-acetic acid, 5-(5-(3-chlorophenyl)-2-furanyl)-
CID 3022229
1H-Tetrazole-1-acetic acid, 5-(5-(2-chlorophenyl)-2-furanyl)-
CID 3022230
1H-Tetrazole-1-acetic acid, 5-(5-(3-methylphenyl)-2-furanyl)-
CID 3022232
1H-Tetrazole-1-acetic acid, 5-(5-(4-methoxyphenyl)-2-furanyl)-
CID 3022233
1H-Tetrazole-1-acetic acid, 5-(5-(2-methoxyphenyl)-2-furanyl)-
CID 3022234
1H-Tetrazole-1-acetic acid, 5-(5-(2-(trifluoromethyl)phenyl)-2-furanyl)-
CID 13713068

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid (CID 3022231) is 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid?
The InChIKey is XLLCREGXJYENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-16-17-18(13)7-12(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid?
2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid has a molecular weight of 349.14 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 3022231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).