3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid

C12H14N4O3S — CID 63099785

IUPAC3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
SMILESCn1nnnc1SCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-3-6-19-10-5-2-4-9(8-10)11(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyXJSPBZHWNLIJHU-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.47
Rot. Bonds7

About 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid

3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid (PubChem CID 63099785) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
PubChem CID63099785
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
SMILESCn1nnnc1SCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-3-6-19-10-5-2-4-9(8-10)11(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyXJSPBZHWNLIJHU-UHFFFAOYSA-N
XLogP1.47
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
CID 76908825
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1-methyltetrazole
CID 47115035
[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
3-[3-(1H-imidazol-2-ylsulfanyl)propoxy]benzoic acid
CID 107782738
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid?
The IUPAC name of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid (CID 63099785) is 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid.
What is the SMILES notation for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid?
The canonical SMILES for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid is Cn1nnnc1SCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid?
The InChIKey is XJSPBZHWNLIJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-3-6-19-10-5-2-4-9(8-10)11(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid?
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid has a molecular weight of 294.34 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid is sourced from PubChem (CID 63099785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).