4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C15H12N6O3S — CID 146562925

IUPAC4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESNc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H12N6O3S/c16-13-6-3-10(7-17-13)12(22)8-25-15-18-19-20-21(15)11-4-1-9(2-5-11)14(23)24/h1-7H,8H2,(H2,16,17)(H,23,24)
InChIKeyLHCHVLIDMMKBCR-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.31
Rot. Bonds6

About 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 146562925) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID146562925
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESNc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C15H12N6O3S/c16-13-6-3-10(7-17-13)12(22)8-25-15-18-19-20-21(15)11-4-1-9(2-5-11)14(23)24/h1-7H,8H2,(H2,16,17)(H,23,24)
InChIKeyLHCHVLIDMMKBCR-UHFFFAOYSA-N
XLogP1.31
TPSA136.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163976367
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
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
2-[1-(4-aminosulfanylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 174276396
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 4623739
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 146562925) is 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is Nc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is LHCHVLIDMMKBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c16-13-6-3-10(7-17-13)12(22)8-25-15-18-19-20-21(15)11-4-1-9(2-5-11)14(23)24/h1-7H,8H2,(H2,16,17)(H,23,24).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 356.37 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 146562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).