2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate

C22H21N7O3 — CID 71718563

IUPAC2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-16(30)32-11-10-28-14-20(24-26-28)18-8-5-9-19(12-18)23-22(31)21-15-29(27-25-21)13-17-6-3-2-4-7-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,23,31)
InChIKeyZYWMVYGXEIVSIZ-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.40
Rot. Bonds8

About 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate

2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate (PubChem CID 71718563) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate
PubChem CID71718563
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-16(30)32-11-10-28-14-20(24-26-28)18-8-5-9-19(12-18)23-22(31)21-15-29(27-25-21)13-17-6-3-2-4-7-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,23,31)
InChIKeyZYWMVYGXEIVSIZ-UHFFFAOYSA-N
XLogP2.40
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate (CID 71718563) is 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(-c2cccc(NC(=O)c3cn(Cc4ccccc4)nn3)c2)nn1.
What is the InChIKey of 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate?
The InChIKey is ZYWMVYGXEIVSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-16(30)32-11-10-28-14-20(24-26-28)18-8-5-9-19(12-18)23-22(31)21-15-29(27-25-21)13-17-6-3-2-4-7-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,23,31).
What are the key properties of 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate?
2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate has a molecular weight of 431.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1-benzyltriazole-4-carbonyl)amino]phenyl]triazol-1-yl]ethyl acetate is sourced from PubChem (CID 71718563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).