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

C13H13BrN4O3 — CID 25199309

IUPACethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H13BrN4O3/c1-2-21-11(19)7-10-15-13(18-17-10)16-12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20)
InChIKeyIKJCOSRYZNIEHU-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.93
Rot. Bonds5

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

ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 25199309) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID25199309
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Nameethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C13H13BrN4O3/c1-2-21-11(19)7-10-15-13(18-17-10)16-12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20)
InChIKeyIKJCOSRYZNIEHU-UHFFFAOYSA-N
XLogP1.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate (CID 25199309) is ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(NC(=O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is IKJCOSRYZNIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-2-21-11(19)7-10-15-13(18-17-10)16-12(20)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H2,15,16,17,18,20).
What are the key properties of ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 353.18 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 25199309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).