3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

C13H16N4O2S — CID 21295412

IUPAC3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCCc1ccc(-n2nnnc2CSCCC(=O)O)cc1
InChIInChI=1S/C13H16N4O2S/c1-2-10-3-5-11(6-4-10)17-12(14-15-16-17)9-20-8-7-13(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeyPNYMWKMPJPAFLN-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.93
Rot. Bonds7

About 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid

3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (PubChem CID 21295412) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
PubChem CID21295412
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
SMILESCCc1ccc(-n2nnnc2CSCCC(=O)O)cc1
InChIInChI=1S/C13H16N4O2S/c1-2-10-3-5-11(6-4-10)17-12(14-15-16-17)9-20-8-7-13(18)19/h3-6H,2,7-9H2,1H3,(H,18,19)
InChIKeyPNYMWKMPJPAFLN-UHFFFAOYSA-N
XLogP1.93
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.93
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-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
2-[4-(5-ethyltetrazol-1-yl)phenyl]acetic acid
CID 43617238
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208283
3-[(1-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208284
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
N-methyl-N-phenyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 78815853
3-[[1-(4-hydroxycyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295618
N-[(5-ethylthiophen-2-yl)methyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 87046366
N-(3-methylbutan-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 43049377
3-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methylsulfanyl]propanoic acid
CID 21295623
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290745
N-[[1-(4-ethylphenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 55109524

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid (CID 21295412) is 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is CCc1ccc(-n2nnnc2CSCCC(=O)O)cc1.
What is the InChIKey of 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
The InChIKey is PNYMWKMPJPAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-10-3-5-11(6-4-10)17-12(14-15-16-17)9-20-8-7-13(18)19/h3-6H,2,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid?
3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 21295412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).