2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

C16H16N4O2 — CID 169098812

IUPAC2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-12(13-6-3-2-4-7-13)18-15(21)11-20-16(22)19-9-5-8-14(19)10-17-20/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyDNPXRILXGNBJHW-LBPRGKRZSA-N
MW296.33 g/mol
LogP1.37
Rot. Bonds4

About 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 169098812) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID169098812
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1
InChIInChI=1S/C16H16N4O2/c1-12(13-6-3-2-4-7-13)18-15(21)11-20-16(22)19-9-5-8-14(19)10-17-20/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyDNPXRILXGNBJHW-LBPRGKRZSA-N
XLogP1.37
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 169098812) is 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccccc1.
What is the InChIKey of 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is DNPXRILXGNBJHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-12(13-6-3-2-4-7-13)18-15(21)11-20-16(22)19-9-5-8-14(19)10-17-20/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 296.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 169098812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).