ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate

C21H23N5O4 — CID 135223329

IUPACethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cn(Cc3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C21H23N5O4/c1-3-30-20(27)16-6-8-17(9-7-16)23-21(28)22-12-18-14-26(25-24-18)13-15-4-10-19(29-2)11-5-15/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,28)
InChIKeyOOKRBRFCZRULLK-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.83
Rot. Bonds8

About ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate

ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate (PubChem CID 135223329) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate
PubChem CID135223329
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cn(Cc3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C21H23N5O4/c1-3-30-20(27)16-6-8-17(9-7-16)23-21(28)22-12-18-14-26(25-24-18)13-15-4-10-19(29-2)11-5-15/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,28)
InChIKeyOOKRBRFCZRULLK-UHFFFAOYSA-N
XLogP2.83
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate (CID 135223329) is ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2cn(Cc3ccc(OC)cc3)nn2)cc1.
What is the InChIKey of ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate?
The InChIKey is OOKRBRFCZRULLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-30-20(27)16-6-8-17(9-7-16)23-21(28)22-12-18-14-26(25-24-18)13-15-4-10-19(29-2)11-5-15/h4-11,14H,3,12-13H2,1-2H3,(H2,22,23,28).
What are the key properties of ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate?
ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate has a molecular weight of 409.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 135223329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).