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

C10H14N6O2S — CID 80541368

IUPAC4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCc1nnsc1-c1nnnn1CCC(C)C(=O)O
InChIInChI=1S/C10H14N6O2S/c1-3-7-8(19-15-11-7)9-12-13-14-16(9)5-4-6(2)10(17)18/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyBJLICXOEMGPKQT-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.86
Rot. Bonds6

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

4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541368) has the molecular formula C10H14N6O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541368
Molecular FormulaC10H14N6O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCc1nnsc1-c1nnnn1CCC(C)C(=O)O
InChIInChI=1S/C10H14N6O2S/c1-3-7-8(19-15-11-7)9-12-13-14-16(9)5-4-6(2)10(17)18/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyBJLICXOEMGPKQT-UHFFFAOYSA-N
XLogP0.86
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541368) is 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid is CCc1nnsc1-c1nnnn1CCC(C)C(=O)O.
What is the InChIKey of 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is BJLICXOEMGPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S/c1-3-7-8(19-15-11-7)9-12-13-14-16(9)5-4-6(2)10(17)18/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 282.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylthiadiazol-5-yl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).