ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate

C22H21N7O3 — CID 71719162

IUPACethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-14-20(25-27-29)22(31)23-18-10-6-9-17(11-18)19-13-28(26-24-19)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31)
InChIKeyLUBVHWYQWUSSCT-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate

ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate (PubChem CID 71719162) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate
PubChem CID71719162
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Nameethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)nn1
InChIInChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-14-20(25-27-29)22(31)23-18-10-6-9-17(11-18)19-13-28(26-24-19)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31)
InChIKeyLUBVHWYQWUSSCT-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 ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate (CID 71719162) is ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(Cc4ccccc4)nn3)c2)nn1.
What is the InChIKey of ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate?
The InChIKey is LUBVHWYQWUSSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-2-32-21(30)15-29-14-20(25-27-29)22(31)23-18-10-6-9-17(11-18)19-13-28(26-24-19)12-16-7-4-3-5-8-16/h3-11,13-14H,2,12,15H2,1H3,(H,23,31).
What are the key properties of ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate?
ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]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 ethyl 2-[4-[[3-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]acetate is sourced from PubChem (CID 71719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).