4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid

C19H14N4O2S — CID 1017554

IUPAC4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C19H14N4O2S/c24-18(25)15-10-8-13(9-11-15)12-26-19-20-21-22-23(19)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2,(H,24,25)
InChIKeyGJTOUDCUNLVDCJ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.81
Rot. Bonds5

About 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid

4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid (PubChem CID 1017554) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid
PubChem CID1017554
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1
InChIInChI=1S/C19H14N4O2S/c24-18(25)15-10-8-13(9-11-15)12-26-19-20-21-22-23(19)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2,(H,24,25)
InChIKeyGJTOUDCUNLVDCJ-UHFFFAOYSA-N
XLogP3.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid (CID 1017554) is 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1.
What is the InChIKey of 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid?
The InChIKey is GJTOUDCUNLVDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-18(25)15-10-8-13(9-11-15)12-26-19-20-21-22-23(19)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2,(H,24,25).
What are the key properties of 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid?
4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1017554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).