3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid

C7H12N4O2S — CID 13208283

IUPAC3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCn1nnnc1CSCCC(=O)O
InChIInChI=1S/C7H12N4O2S/c1-2-11-6(8-9-10-11)5-14-4-3-7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyUHQZAEBRKJRQAM-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.40
Rot. Bonds6

About 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid

3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 13208283) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID13208283
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCn1nnnc1CSCCC(=O)O
InChIInChI=1S/C7H12N4O2S/c1-2-11-6(8-9-10-11)5-14-4-3-7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyUHQZAEBRKJRQAM-UHFFFAOYSA-N
XLogP0.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295412
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295623
3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295618
N-ethyl-N-(2-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
CID 21295617
2-[(1-butyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43417030
2-[1-[(1-butyltetrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441929
N-benzyl-N-ethyl-3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanamide
CID 21295275
(2R)-2-acetamido-3-[(1-propyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107774522
3-(1-octadecyltetrazol-5-yl)propanoic acid
CID 162532467
3-[(1-butyltetrazol-5-yl)methylsulfanyl]butanoic acid
CID 66137611

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid (CID 13208283) is 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid is CCn1nnnc1CSCCC(=O)O.
What is the InChIKey of 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is UHQZAEBRKJRQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-2-11-6(8-9-10-11)5-14-4-3-7(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid?
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 216.27 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 13208283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).