1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide

C25H21N7O — CID 71719161

IUPAC1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C25H21N7O/c33-25(24-18-32(30-28-24)16-20-10-5-2-6-11-20)26-22-13-7-12-21(14-22)23-17-31(29-27-23)15-19-8-3-1-4-9-19/h1-14,17-18H,15-16H2,(H,26,33)
InChIKeyYPORBHFEZSCBQZ-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.89
Rot. Bonds7

About 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide

1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide (PubChem CID 71719161) has the molecular formula C25H21N7O and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
PubChem CID71719161
Molecular FormulaC25H21N7O
Molecular Weight435.49 g/mol
Exact Mass435.18
IUPAC Name1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C25H21N7O/c33-25(24-18-32(30-28-24)16-20-10-5-2-6-11-20)26-22-13-7-12-21(14-22)23-17-31(29-27-23)15-19-8-3-1-4-9-19/h1-14,17-18H,15-16H2,(H,26,33)
InChIKeyYPORBHFEZSCBQZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide (CID 71719161) is 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide?
The InChIKey is YPORBHFEZSCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O/c33-25(24-18-32(30-28-24)16-20-10-5-2-6-11-20)26-22-13-7-12-21(14-22)23-17-31(29-27-23)15-19-8-3-1-4-9-19/h1-14,17-18H,15-16H2,(H,26,33).
What are the key properties of 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide?
1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 71719161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).