4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C13H13N5O3S — CID 935211

IUPAC4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CC1
InChIInChI=1S/C13H13N5O3S/c19-11(14-9-3-4-9)7-22-13-15-16-17-18(13)10-5-1-8(2-6-10)12(20)21/h1-2,5-6,9H,3-4,7H2,(H,14,19)(H,20,21)
InChIKeyVGNCSAKDAMXISP-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.73
Rot. Bonds6

About 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 935211) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID935211
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CC1
InChIInChI=1S/C13H13N5O3S/c19-11(14-9-3-4-9)7-22-13-15-16-17-18(13)10-5-1-8(2-6-10)12(20)21/h1-2,5-6,9H,3-4,7H2,(H,14,19)(H,20,21)
InChIKeyVGNCSAKDAMXISP-UHFFFAOYSA-N
XLogP0.73
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 935211) is 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)NC1CC1.
What is the InChIKey of 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is VGNCSAKDAMXISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c19-11(14-9-3-4-9)7-22-13-15-16-17-18(13)10-5-1-8(2-6-10)12(20)21/h1-2,5-6,9H,3-4,7H2,(H,14,19)(H,20,21).
What are the key properties of 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 319.35 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 935211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).