2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid

C18H14N8O4 — CID 168952308

IUPAC2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(-c3ccccc3Cn3nnc(C(=O)O)n3)c2)n1
InChIInChI=1S/C18H14N8O4/c27-17(28)15-19-23-25(21-15)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-26-22-16(18(29)30)20-24-26/h1-8H,9-10H2,(H,27,28)(H,29,30)
InChIKeyMBQXDPTVVSTLGL-UHFFFAOYSA-N
MW406.36 g/mol
LogP0.82
Rot. Bonds7

About 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid

2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid (PubChem CID 168952308) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid
PubChem CID168952308
Molecular FormulaC18H14N8O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(-c3ccccc3Cn3nnc(C(=O)O)n3)c2)n1
InChIInChI=1S/C18H14N8O4/c27-17(28)15-19-23-25(21-15)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-26-22-16(18(29)30)20-24-26/h1-8H,9-10H2,(H,27,28)(H,29,30)
InChIKeyMBQXDPTVVSTLGL-UHFFFAOYSA-N
XLogP0.82
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid?
The IUPAC name of 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid (CID 168952308) is 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid is O=C(O)c1nnn(Cc2cccc(-c3ccccc3Cn3nnc(C(=O)O)n3)c2)n1.
What is the InChIKey of 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid?
The InChIKey is MBQXDPTVVSTLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c27-17(28)15-19-23-25(21-15)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-26-22-16(18(29)30)20-24-26/h1-8H,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid?
2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid has a molecular weight of 406.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(5-carboxytetrazol-2-yl)methyl]phenyl]phenyl]methyl]tetrazole-5-carboxylic acid is sourced from PubChem (CID 168952308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).