2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid

C11H12N4O3S — CID 43532400

IUPAC2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
SMILESCn1nnnc1SCCOc1ccccc1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-15-11(12-13-14-15)19-7-6-18-9-5-3-2-4-8(9)10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyZWGKZRGEBYBINX-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.08
Rot. Bonds6

About 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid

2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid (PubChem CID 43532400) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
PubChem CID43532400
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
SMILESCn1nnnc1SCCOc1ccccc1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-15-11(12-13-14-15)19-7-6-18-9-5-3-2-4-8(9)10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyZWGKZRGEBYBINX-UHFFFAOYSA-N
XLogP1.08
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.08
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

2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
CID 112774459
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
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973726

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The IUPAC name of 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid (CID 43532400) is 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid is Cn1nnnc1SCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The InChIKey is ZWGKZRGEBYBINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-15-11(12-13-14-15)19-7-6-18-9-5-3-2-4-8(9)10(16)17/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 43532400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).