4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

C18H18N4O2S — CID 1038411

IUPAC4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESCc1cc(C)c(CSc2nnnn2-c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H18N4O2S/c1-11-8-12(2)16(13(3)9-11)10-25-18-19-20-21-22(18)15-6-4-14(5-7-15)17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyILKUUNWQEODSNT-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.58
Rot. Bonds5

About 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid

4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 1038411) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID1038411
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
SMILESCc1cc(C)c(CSc2nnnn2-c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H18N4O2S/c1-11-8-12(2)16(13(3)9-11)10-25-18-19-20-21-22(18)15-6-4-14(5-7-15)17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyILKUUNWQEODSNT-UHFFFAOYSA-N
XLogP3.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid (CID 1038411) is 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is Cc1cc(C)c(CSc2nnnn2-c2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is ILKUUNWQEODSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-8-12(2)16(13(3)9-11)10-25-18-19-20-21-22(18)15-6-4-14(5-7-15)17(23)24/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid?
4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 354.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4,6-trimethylphenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1038411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).