bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate

C27H23N7O4 — CID 70686084

IUPACbis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cn(Cc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(Cc3ccccc3)nn2)n1
InChIInChI=1S/C27H23N7O4/c35-26(37-18-22-16-33(31-29-22)14-20-8-3-1-4-9-20)24-12-7-13-25(28-24)27(36)38-19-23-17-34(32-30-23)15-21-10-5-2-6-11-21/h1-13,16-17H,14-15,18-19H2
InChIKeyZNHJDCQDALYCQG-UHFFFAOYSA-N
MW509.53 g/mol
LogP3.08
Rot. Bonds10

About bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate

bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 70686084) has the molecular formula C27H23N7O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate
PubChem CID70686084
Molecular FormulaC27H23N7O4
Molecular Weight509.53 g/mol
Exact Mass509.18
IUPAC Namebis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCc1cn(Cc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(Cc3ccccc3)nn2)n1
InChIInChI=1S/C27H23N7O4/c35-26(37-18-22-16-33(31-29-22)14-20-8-3-1-4-9-20)24-12-7-13-25(28-24)27(36)38-19-23-17-34(32-30-23)15-21-10-5-2-6-11-21/h1-13,16-17H,14-15,18-19H2
InChIKeyZNHJDCQDALYCQG-UHFFFAOYSA-N
XLogP3.08
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate (CID 70686084) is bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate is O=C(OCc1cn(Cc2ccccc2)nn1)c1cccc(C(=O)OCc2cn(Cc3ccccc3)nn2)n1.
What is the InChIKey of bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is ZNHJDCQDALYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4/c35-26(37-18-22-16-33(31-29-22)14-20-8-3-1-4-9-20)24-12-7-13-25(28-24)27(36)38-19-23-17-34(32-30-23)15-21-10-5-2-6-11-21/h1-13,16-17H,14-15,18-19H2.
What are the key properties of bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate?
bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 509.53 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-benzyltriazol-4-yl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 70686084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).