4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid

C17H13ClN4O3S — CID 163711676

IUPAC4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4O3S/c18-13-3-1-2-11(8-13)9-15(23)10-26-17-19-20-21-22(17)14-6-4-12(5-7-14)16(24)25/h1-8H,9-10H2,(H,24,25)
InChIKeyFQEOTMXJTAGFDC-UHFFFAOYSA-N
MW388.84 g/mol
LogP2.92
Rot. Bonds7

About 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163711676) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163711676
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4O3S/c18-13-3-1-2-11(8-13)9-15(23)10-26-17-19-20-21-22(17)14-6-4-12(5-7-14)16(24)25/h1-8H,9-10H2,(H,24,25)
InChIKeyFQEOTMXJTAGFDC-UHFFFAOYSA-N
XLogP2.92
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
5-chloro-4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]-2-methoxybenzoic acid;4-[5-[3-(2,6-dimethylphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-(2-methoxyphenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-3-phenylpropyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163455321
N-(3-chlorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1328619
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661613
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 56733859
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid (CID 163711676) is 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is FQEOTMXJTAGFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-13-3-1-2-11(8-13)9-15(23)10-26-17-19-20-21-22(17)14-6-4-12(5-7-14)16(24)25/h1-8H,9-10H2,(H,24,25).
What are the key properties of 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 388.84 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163711676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).