4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid

C10H11BrN4O2S — CID 80541512

IUPAC4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1sccc1Br)C(=O)O
InChIInChI=1S/C10H11BrN4O2S/c1-6(10(16)17)2-4-15-9(12-13-14-15)8-7(11)3-5-18-8/h3,5-6H,2,4H2,1H3,(H,16,17)
InChIKeyFBMIWPVVWIQSNH-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.27
Rot. Bonds5

About 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541512) has the molecular formula C10H11BrN4O2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541512
Molecular FormulaC10H11BrN4O2S
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC Name4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1sccc1Br)C(=O)O
InChIInChI=1S/C10H11BrN4O2S/c1-6(10(16)17)2-4-15-9(12-13-14-15)8-7(11)3-5-18-8/h3,5-6H,2,4H2,1H3,(H,16,17)
InChIKeyFBMIWPVVWIQSNH-UHFFFAOYSA-N
XLogP2.27
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541512) is 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1sccc1Br)C(=O)O.
What is the InChIKey of 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is FBMIWPVVWIQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S/c1-6(10(16)17)2-4-15-9(12-13-14-15)8-7(11)3-5-18-8/h3,5-6H,2,4H2,1H3,(H,16,17).
What are the key properties of 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 331.20 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).