3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid

C11H13BrN4O2S — CID 107967109

IUPAC3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1
InChIInChI=1S/C11H13BrN4O2S/c1-6(2)8(4-10(17)18)16-11(13-14-15-16)7-3-9(12)19-5-7/h3,5-6,8H,4H2,1-2H3,(H,17,18)
InChIKeyUDQXLTLBQNTZAX-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.84
Rot. Bonds5

About 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid

3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid (PubChem CID 107967109) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
PubChem CID107967109
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1
InChIInChI=1S/C11H13BrN4O2S/c1-6(2)8(4-10(17)18)16-11(13-14-15-16)7-3-9(12)19-5-7/h3,5-6,8H,4H2,1-2H3,(H,17,18)
InChIKeyUDQXLTLBQNTZAX-UHFFFAOYSA-N
XLogP2.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid?
The IUPAC name of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid (CID 107967109) is 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid is CC(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1.
What is the InChIKey of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid?
The InChIKey is UDQXLTLBQNTZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-6(2)8(4-10(17)18)16-11(13-14-15-16)7-3-9(12)19-5-7/h3,5-6,8H,4H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid?
3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid has a molecular weight of 345.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 107967109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).