N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide

C29H28N6O2 — CID 59472699

IUPACN,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
SMILESCOc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N6O2/c1-22-16-34(21-30-22)27-14-13-25(15-28(27)37-2)26-19-35(32-31-26)20-29(36)33(17-23-9-5-3-6-10-23)18-24-11-7-4-8-12-24/h3-16,19,21H,17-18,20H2,1-2H3
InChIKeyPSBVEJLSZBESAD-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.68
Rot. Bonds9

About N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide

N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide (PubChem CID 59472699) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
PubChem CID59472699
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide
SMILESCOc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C29H28N6O2/c1-22-16-34(21-30-22)27-14-13-25(15-28(27)37-2)26-19-35(32-31-26)20-29(36)33(17-23-9-5-3-6-10-23)18-24-11-7-4-8-12-24/h3-16,19,21H,17-18,20H2,1-2H3
InChIKeyPSBVEJLSZBESAD-UHFFFAOYSA-N
XLogP4.68
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The IUPAC name of N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide (CID 59472699) is N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide.
What is the SMILES notation for N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The canonical SMILES for N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide is COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
The InChIKey is PSBVEJLSZBESAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-22-16-34(21-30-22)27-14-13-25(15-28(27)37-2)26-19-35(32-31-26)20-29(36)33(17-23-9-5-3-6-10-23)18-24-11-7-4-8-12-24/h3-16,19,21H,17-18,20H2,1-2H3.
What are the key properties of N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide?
N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]acetamide is sourced from PubChem (CID 59472699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).