ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate

C15H15BrClN3O4 — CID 70431512

IUPACethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn[nH]1)(OC(C)=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H15BrClN3O4/c1-3-23-14(22)15(24-9(2)21,7-13-18-8-19-20-13)11-5-4-10(16)6-12(11)17/h4-6,8H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyMKSRZWYANBONDZ-UHFFFAOYSA-N
MW416.66 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate

ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 70431512) has the molecular formula C15H15BrClN3O4 and a molecular weight of 416.66 g/mol. Its IUPAC name is ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID70431512
Molecular FormulaC15H15BrClN3O4
Molecular Weight416.66 g/mol
Exact Mass414.99
IUPAC Nameethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn[nH]1)(OC(C)=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H15BrClN3O4/c1-3-23-14(22)15(24-9(2)21,7-13-18-8-19-20-13)11-5-4-10(16)6-12(11)17/h4-6,8H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyMKSRZWYANBONDZ-UHFFFAOYSA-N
XLogP2.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate (CID 70431512) is ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate is CCOC(=O)C(Cc1ncn[nH]1)(OC(C)=O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is MKSRZWYANBONDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O4/c1-3-23-14(22)15(24-9(2)21,7-13-18-8-19-20-13)11-5-4-10(16)6-12(11)17/h4-6,8H,3,7H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate?
ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 416.66 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-2-(4-bromo-2-chlorophenyl)-3-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 70431512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).