ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate

C17H24N4O4 — CID 156890315

IUPACethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)NC(C)=O)n2cc(C(C)C)cc2c1=O
InChIInChI=1S/C17H24N4O4/c1-6-25-15(23)9-21-17(24)14-7-13(10(2)3)8-20(14)16(19-21)11(4)18-12(5)22/h7-8,10-11H,6,9H2,1-5H3,(H,18,22)
InChIKeyLXIWFKPWWMIAQF-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate

ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate (PubChem CID 156890315) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
PubChem CID156890315
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nameethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)NC(C)=O)n2cc(C(C)C)cc2c1=O
InChIInChI=1S/C17H24N4O4/c1-6-25-15(23)9-21-17(24)14-7-13(10(2)3)8-20(14)16(19-21)11(4)18-12(5)22/h7-8,10-11H,6,9H2,1-5H3,(H,18,22)
InChIKeyLXIWFKPWWMIAQF-UHFFFAOYSA-N
XLogP1.38
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-(4-acetyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetate
CID 156890074
methyl 2-[4-(1-cyclopropyloxyethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate
CID 156890071
ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 159692549
tert-butyl 3-[2-(2-ethoxy-2-oxoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-4-yl]azetidine-1-carboxylate
CID 156890168
2-[4-[ethyl(methyl)amino]-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetic acid
CID 156890301
ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 146342881
ethyl 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetate
CID 166518349
ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
CID 13435509
4-(1-cyclopropyloxyethyl)-2-(2-hydroxyethyl)-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 166804204
2-[7-(1-methoxyethyl)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890076
2-[4-(methylamino)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890306
2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 156890152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate (CID 156890315) is ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate is CCOC(=O)Cn1nc(C(C)NC(C)=O)n2cc(C(C)C)cc2c1=O.
What is the InChIKey of ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate?
The InChIKey is LXIWFKPWWMIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-6-25-15(23)9-21-17(24)14-7-13(10(2)3)8-20(14)16(19-21)11(4)18-12(5)22/h7-8,10-11H,6,9H2,1-5H3,(H,18,22).
What are the key properties of ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate?
ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-acetamidoethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]acetate is sourced from PubChem (CID 156890315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).