dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate

C27H23N3O4 — CID 10321667

IUPACdimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)N2C1
InChIInChI=1S/C27H23N3O4/c1-33-25(31)22-18-29-27(23(22)26(32)34-2,20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28-30(29)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3
InChIKeyWYGJCEYLUATKQS-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.68
Rot. Bonds5

About dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate

dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate (PubChem CID 10321667) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate
PubChem CID10321667
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namedimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)N2C1
InChIInChI=1S/C27H23N3O4/c1-33-25(31)22-18-29-27(23(22)26(32)34-2,20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28-30(29)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3
InChIKeyWYGJCEYLUATKQS-UHFFFAOYSA-N
XLogP3.68
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate (CID 10321667) is dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)C(c3ccccc3)=NN(c3ccccc3)N2C1.
What is the InChIKey of dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate?
The InChIKey is WYGJCEYLUATKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-33-25(31)22-18-29-27(23(22)26(32)34-2,20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28-30(29)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3.
What are the key properties of dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate?
dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,3a-triphenyl-6H-pyrrolo[1,2-c]triazole-4,5-dicarboxylate is sourced from PubChem (CID 10321667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).