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

C11H12N4O2S — CID 13208288

IUPAC3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnnn1-c1ccccc1
InChIInChI=1S/C11H12N4O2S/c16-11(17)6-7-18-8-10-12-13-14-15(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyLUXLWNGASBGVAI-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.37
Rot. Bonds6

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

3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 13208288) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID13208288
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nnnn1-c1ccccc1
InChIInChI=1S/C11H12N4O2S/c16-11(17)6-7-18-8-10-12-13-14-15(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
InChIKeyLUXLWNGASBGVAI-UHFFFAOYSA-N
XLogP1.37
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.37
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-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295412
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
N-methyl-N-phenyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 78815853
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
N-(3-methylbutan-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 43049377
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208283
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-(3-fluorophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 46572374
5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
CID 52561068
N-[(5-ethylthiophen-2-yl)methyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 87046366
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
CID 79417789

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid (CID 13208288) is 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1nnnn1-c1ccccc1.
What is the InChIKey of 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is LUXLWNGASBGVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-11(17)6-7-18-8-10-12-13-14-15(10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17).
What are the key properties of 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid?
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 13208288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).