4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid

C13H14N4O3S — CID 43532421

IUPAC4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnnn2C2CC2)cc1
InChIInChI=1S/C13H14N4O3S/c18-12(19)9-1-5-11(6-2-9)20-7-8-21-13-14-15-16-17(13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19)
InChIKeyZDPXVPCWOFEBSP-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.88
Rot. Bonds7

About 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid

4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid (PubChem CID 43532421) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
PubChem CID43532421
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnnn2C2CC2)cc1
InChIInChI=1S/C13H14N4O3S/c18-12(19)9-1-5-11(6-2-9)20-7-8-21-13-14-15-16-17(13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19)
InChIKeyZDPXVPCWOFEBSP-UHFFFAOYSA-N
XLogP1.88
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid (CID 43532421) is 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2nnnn2C2CC2)cc1.
What is the InChIKey of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
The InChIKey is ZDPXVPCWOFEBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-12(19)9-1-5-11(6-2-9)20-7-8-21-13-14-15-16-17(13)10-3-4-10/h1-2,5-6,10H,3-4,7-8H2,(H,18,19).
What are the key properties of 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid?
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 43532421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).