1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide

C20H19N7O — CID 71661125

IUPAC1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N7O/c28-20(19-15-27(25-23-19)13-17-9-5-2-6-10-17)21-11-18-14-26(24-22-18)12-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,21,28)
InChIKeyCHQUPDUZOMMPQJ-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.90
Rot. Bonds7

About 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide

1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 71661125) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID71661125
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N7O/c28-20(19-15-27(25-23-19)13-17-9-5-2-6-10-17)21-11-18-14-26(24-22-18)12-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,21,28)
InChIKeyCHQUPDUZOMMPQJ-UHFFFAOYSA-N
XLogP1.90
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide (CID 71661125) is 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide is O=C(NCc1cn(Cc2ccccc2)nn1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is CHQUPDUZOMMPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c28-20(19-15-27(25-23-19)13-17-9-5-2-6-10-17)21-11-18-14-26(24-22-18)12-16-7-3-1-4-8-16/h1-10,14-15H,11-13H2,(H,21,28).
What are the key properties of 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide?
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71661125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).