3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid

C17H16N4O2S — CID 157474452

IUPAC3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(S)cc2)c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)16-18-19-20-21(16)14-8-12(7-13(9-14)17(22)23)11-3-5-15(24)6-4-11/h3-10,24H,1-2H3,(H,22,23)
InChIKeyQUXGFRQONRPKSG-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.44
Rot. Bonds4

About 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid

3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid (PubChem CID 157474452) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid
PubChem CID157474452
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(S)cc2)c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)16-18-19-20-21(16)14-8-12(7-13(9-14)17(22)23)11-3-5-15(24)6-4-11/h3-10,24H,1-2H3,(H,22,23)
InChIKeyQUXGFRQONRPKSG-UHFFFAOYSA-N
XLogP3.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid?
The IUPAC name of 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid (CID 157474452) is 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid.
What is the SMILES notation for 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid?
The canonical SMILES for 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid is CC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(S)cc2)c1.
What is the InChIKey of 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid?
The InChIKey is QUXGFRQONRPKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10(2)16-18-19-20-21(16)14-8-12(7-13(9-14)17(22)23)11-3-5-15(24)6-4-11/h3-10,24H,1-2H3,(H,22,23).
What are the key properties of 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid?
3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid has a molecular weight of 340.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid is sourced from PubChem (CID 157474452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).