5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid

C12H11N5O5S — CID 2406710

IUPAC5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCn1nnnc1SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H11N5O5S/c1-17-12(14-15-16-17)23-5-9(18)13-8-3-6(10(19)20)2-7(4-8)11(21)22/h2-4H,5H2,1H3,(H,13,18)(H,19,20)(H,21,22)
InChIKeyBWHUKXOCICVNKC-UHFFFAOYSA-N
MW337.32 g/mol
LogP0.34
Rot. Bonds6

About 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 2406710) has the molecular formula C12H11N5O5S and a molecular weight of 337.32 g/mol. Its IUPAC name is 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID2406710
Molecular FormulaC12H11N5O5S
Molecular Weight337.32 g/mol
Exact Mass337.05
IUPAC Name5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCn1nnnc1SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H11N5O5S/c1-17-12(14-15-16-17)23-5-9(18)13-8-3-6(10(19)20)2-7(4-8)11(21)22/h2-4H,5H2,1H3,(H,13,18)(H,19,20)(H,21,22)
InChIKeyBWHUKXOCICVNKC-UHFFFAOYSA-N
XLogP0.34
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid (CID 2406710) is 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid is Cn1nnnc1SCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is BWHUKXOCICVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5S/c1-17-12(14-15-16-17)23-5-9(18)13-8-3-6(10(19)20)2-7(4-8)11(21)22/h2-4H,5H2,1H3,(H,13,18)(H,19,20)(H,21,22).
What are the key properties of 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2406710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).