4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid

C14H14N6O3S — CID 146614301

About 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 146614301) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
• PubChem CID: 146614301
• Molecular Formula: C14H14N6O3S
• Molecular Weight: 346.37 g/mol
• Exact Mass: 346.08
• IUPAC Name: 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-n2nnnc2SCC(=O)C2CCN=CN2)cc1
• InChI: InChI=1S/C14H14N6O3S/c21-12(11-5-6-15-8-16-11)7-24-14-17-18-19-20(14)10-3-1-9(2-4-10)13(22)23/h1-4,8,11H,5-7H2,(H,15,16)(H,22,23)
• InChIKey: HQZIPPBNGNZCIS-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 122.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.37
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?

The IUPAC name of 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 146614301) is 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(=O)C2CCN=CN2)cc1.

What is the InChIKey of 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?

The InChIKey is HQZIPPBNGNZCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c21-12(11-5-6-15-8-16-11)7-24-14-17-18-19-20(14)10-3-1-9(2-4-10)13(22)23/h1-4,8,11H,5-7H2,(H,15,16)(H,22,23).

What are the key properties of 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid?

4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 346.37 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-oxo-2-(1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 146614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).