ethyl 1-trityltetrazole-5-carboxylate

C23H20N4O2 — CID 23354589

IUPACethyl 1-trityltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N4O2/c1-2-29-22(28)21-24-25-26-27(21)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyOSGYKQRYGCJVOW-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.69
Rot. Bonds6

About ethyl 1-trityltetrazole-5-carboxylate

ethyl 1-trityltetrazole-5-carboxylate (PubChem CID 23354589) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 1-trityltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-trityltetrazole-5-carboxylate
PubChem CID23354589
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Nameethyl 1-trityltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N4O2/c1-2-29-22(28)21-24-25-26-27(21)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyOSGYKQRYGCJVOW-UHFFFAOYSA-N
XLogP3.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-trityltetrazole-5-carboxylate?
The IUPAC name of ethyl 1-trityltetrazole-5-carboxylate (CID 23354589) is ethyl 1-trityltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-trityltetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-trityltetrazole-5-carboxylate is CCOC(=O)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 1-trityltetrazole-5-carboxylate?
The InChIKey is OSGYKQRYGCJVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-29-22(28)21-24-25-26-27(21)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 1-trityltetrazole-5-carboxylate?
ethyl 1-trityltetrazole-5-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-trityltetrazole-5-carboxylate is sourced from PubChem (CID 23354589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).