(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate

C25H20N6O2 — CID 175127311

IUPAC(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)Oc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H20N6O2/c1-19-26-17-18-30(19)24(32)33-23-27-29-31(28-23)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyWOFPPURGBSLGDZ-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.07
Rot. Bonds5

About (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate

(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate (PubChem CID 175127311) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Name(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate
PubChem CID175127311
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate
SMILESCc1nccn1C(=O)Oc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H20N6O2/c1-19-26-17-18-30(19)24(32)33-23-27-29-31(28-23)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3
InChIKeyWOFPPURGBSLGDZ-UHFFFAOYSA-N
XLogP4.07
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate?
The IUPAC name of (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate (CID 175127311) is (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate.
What is the SMILES notation for (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate?
The canonical SMILES for (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate is Cc1nccn1C(=O)Oc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate?
The InChIKey is WOFPPURGBSLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-19-26-17-18-30(19)24(32)33-23-27-29-31(28-23)25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18H,1H3.
What are the key properties of (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate?
(2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trityltetrazol-5-yl) 2-methylimidazole-1-carboxylate is sourced from PubChem (CID 175127311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).