ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate

C18H23BrN4O4 — CID 156847432

IUPACethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)Cn1c(Br)nn(Cc2ccc(CN3CCOCC3)cc2)c1=O
InChIInChI=1S/C18H23BrN4O4/c1-2-27-16(24)13-22-17(19)20-23(18(22)25)12-15-5-3-14(4-6-15)11-21-7-9-26-10-8-21/h3-6H,2,7-13H2,1H3
InChIKeyZCPGJUURTMVLTG-UHFFFAOYSA-N
MW439.31 g/mol
LogP1.25
Rot. Bonds7

About ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate

ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate (PubChem CID 156847432) has the molecular formula C18H23BrN4O4 and a molecular weight of 439.31 g/mol. Its IUPAC name is ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate
PubChem CID156847432
Molecular FormulaC18H23BrN4O4
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Nameethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)Cn1c(Br)nn(Cc2ccc(CN3CCOCC3)cc2)c1=O
InChIInChI=1S/C18H23BrN4O4/c1-2-27-16(24)13-22-17(19)20-23(18(22)25)12-15-5-3-14(4-6-15)11-21-7-9-26-10-8-21/h3-6H,2,7-13H2,1H3
InChIKeyZCPGJUURTMVLTG-UHFFFAOYSA-N
XLogP1.25
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
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ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
methyl 4-(morpholin-4-ylmethyl)benzoate
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[4-(morpholin-4-ylmethyl)phenyl] carbamate
CID 175493722
ethyl 2-[2-[(4-methoxyphenyl)methyl]-4,6-dioxopyrazolo[3,4-d][1,3]oxazin-7-yl]acetate
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amino-[4-(morpholin-4-ylmethyl)phenyl]carbamic acid
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ethyl 4-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate (CID 156847432) is ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate is CCOC(=O)Cn1c(Br)nn(Cc2ccc(CN3CCOCC3)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate?
The InChIKey is ZCPGJUURTMVLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O4/c1-2-27-16(24)13-22-17(19)20-23(18(22)25)12-15-5-3-14(4-6-15)11-21-7-9-26-10-8-21/h3-6H,2,7-13H2,1H3.
What are the key properties of ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate?
ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate has a molecular weight of 439.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 156847432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).