3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid

C10H12N4O2S — CID 81071650

IUPAC3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1ccsc1
InChIInChI=1S/C10H12N4O2S/c1-7(4-9(15)16)5-14-10(11-12-13-14)8-2-3-17-6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyGJCSFNYMNSSBEV-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.51
Rot. Bonds5

About 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid

3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid (PubChem CID 81071650) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
PubChem CID81071650
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1ccsc1
InChIInChI=1S/C10H12N4O2S/c1-7(4-9(15)16)5-14-10(11-12-13-14)8-2-3-17-6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyGJCSFNYMNSSBEV-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid (CID 81071650) is 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid is CC(CC(=O)O)Cn1nnnc1-c1ccsc1.
What is the InChIKey of 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid?
The InChIKey is GJCSFNYMNSSBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-7(4-9(15)16)5-14-10(11-12-13-14)8-2-3-17-6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid?
3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid has a molecular weight of 252.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-thiophen-3-yltetrazol-1-yl)butanoic acid is sourced from PubChem (CID 81071650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).