4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid

C17H16N4O2S — CID 713551

IUPAC4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-n2nnnc2SCc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C17H16N4O2S/c1-11-3-8-15(9-12(11)2)21-17(18-19-20-21)24-10-13-4-6-14(7-5-13)16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyPUXNRYAASFLXJO-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.27
Rot. Bonds5

About 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid

4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid (PubChem CID 713551) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
PubChem CID713551
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-n2nnnc2SCc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C17H16N4O2S/c1-11-3-8-15(9-12(11)2)21-17(18-19-20-21)24-10-13-4-6-14(7-5-13)16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyPUXNRYAASFLXJO-UHFFFAOYSA-N
XLogP3.27
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{5-[(2-fluorobenzyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 700564
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
4-[[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
CID 834173
4-(5-Methylsulfanyltetrazol-1-yl)benzoic acid
CID 940731
3-(5-Ethylsulfanyltetrazol-1-yl)benzoic acid
CID 713658
3-[5-[(2-Chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 713702
4-{5-[(mesitylmethyl)thio]-1H-tetrazol-1-yl}benzoic acid
CID 1038411
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic Acid
CID 2397332
methyl 4-(5-((4-(4-fluorophenyl)-4-oxobutyl)thio)-1H-tetrazol-1-yl)benzoate
CID 2008964
1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 578393
3-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 1291984
(1,1'-Biphenyl)-4-carboxylic acid, 2-((1-phenyl-1H-tetrazol-5-yl)thio)ethyl ester
CID 3077100

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid (CID 713551) is 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-n2nnnc2SCc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The InChIKey is PUXNRYAASFLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-3-8-15(9-12(11)2)21-17(18-19-20-21)24-10-13-4-6-14(7-5-13)16(22)23/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid has a molecular weight of 340.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 713551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).