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

C16H16N4O3 — CID 176755724

IUPACN-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCC(NC(=O)Cn1ncc2cccn2c1=O)c1ccc(O)cc1
InChIInChI=1S/C16H16N4O3/c1-11(12-4-6-14(21)7-5-12)18-15(22)10-20-16(23)19-8-2-3-13(19)9-17-20/h2-9,11,21H,10H2,1H3,(H,18,22)
InChIKeyCGDNANJTOTXUGL-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.08
Rot. Bonds4

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

N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 176755724) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID176755724
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCC(NC(=O)Cn1ncc2cccn2c1=O)c1ccc(O)cc1
InChIInChI=1S/C16H16N4O3/c1-11(12-4-6-14(21)7-5-12)18-15(22)10-20-16(23)19-8-2-3-13(19)9-17-20/h2-9,11,21H,10H2,1H3,(H,18,22)
InChIKeyCGDNANJTOTXUGL-UHFFFAOYSA-N
XLogP1.08
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 170222168
N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 169098836
2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 169098828
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 153065968
2-chloro-N-[(1S)-1-(4-hydroxyphenyl)ethyl]acetamide
CID 141483840
2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147018093
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 2701052
N-[1-(4-bromophenyl)ethyl]-2-(4,5-dibromo-6-oxopyridazin-1-yl)acetamide
CID 43042752
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2585112
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 93242311
2-[2-oxo-2-[1-(4-pyrrol-1-ylphenyl)ethylamino]ethyl]pyrazole-3-carboxylic acid
CID 19485587
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 176755724) is N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is CC(NC(=O)Cn1ncc2cccn2c1=O)c1ccc(O)cc1.
What is the InChIKey of N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is CGDNANJTOTXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11(12-4-6-14(21)7-5-12)18-15(22)10-20-16(23)19-8-2-3-13(19)9-17-20/h2-9,11,21H,10H2,1H3,(H,18,22).
What are the key properties of N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 312.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 176755724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).