tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate

C17H20ClN3O4 — CID 129098511

IUPACtert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate
SMILESCCOC(=O)Cc1ncn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O4/c1-5-24-15(22)9-14-19-10-21(20-14)11-6-7-12(13(18)8-11)16(23)25-17(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyUTPFKLUVMPFORS-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate

tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate (PubChem CID 129098511) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate
PubChem CID129098511
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate
SMILESCCOC(=O)Cc1ncn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O4/c1-5-24-15(22)9-14-19-10-21(20-14)11-6-7-12(13(18)8-11)16(23)25-17(2,3)4/h6-8,10H,5,9H2,1-4H3
InChIKeyUTPFKLUVMPFORS-UHFFFAOYSA-N
XLogP2.98
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate?
The IUPAC name of tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate (CID 129098511) is tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate.
What is the SMILES notation for tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate?
The canonical SMILES for tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate is CCOC(=O)Cc1ncn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)c2)n1.
What is the InChIKey of tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate?
The InChIKey is UTPFKLUVMPFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-5-24-15(22)9-14-19-10-21(20-14)11-6-7-12(13(18)8-11)16(23)25-17(2,3)4/h6-8,10H,5,9H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate?
tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate has a molecular weight of 365.82 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate is sourced from PubChem (CID 129098511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).