ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate

C13H13ClN4O3 — CID 25199191

IUPACethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(N)n(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-21-11(19)7-10-16-13(15)18(17-10)12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17)
InChIKeyNLNDNJMVIAXTGW-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 25199191) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate
PubChem CID25199191
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Nameethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(N)n(C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-21-11(19)7-10-16-13(15)18(17-10)12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17)
InChIKeyNLNDNJMVIAXTGW-UHFFFAOYSA-N
XLogP1.31
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate (CID 25199191) is ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nc(N)n(C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is NLNDNJMVIAXTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-21-11(19)7-10-16-13(15)18(17-10)12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 308.73 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-amino-1-(4-chlorobenzoyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 25199191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).