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

C17H15N5O2 — CID 170222168

IUPACN-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15N5O2/c1-12(14-6-4-13(9-18)5-7-14)20-16(23)11-22-17(24)21-8-2-3-15(21)10-19-22/h2-8,10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUIGBUUDQBKGDPF-LBPRGKRZSA-N
MW321.34 g/mol
LogP1.25
Rot. Bonds4

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

N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 170222168) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID170222168
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC NameN-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15N5O2/c1-12(14-6-4-13(9-18)5-7-14)20-16(23)11-22-17(24)21-8-2-3-15(21)10-19-22/h2-8,10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUIGBUUDQBKGDPF-LBPRGKRZSA-N
XLogP1.25
TPSA92.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 176755724
N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 169098836
N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxothieno[2,3-d]pyridazin-5-yl)acetamide
CID 170196143
2-(6-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 169098828
N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 33367557
N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 33356226
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 153065968

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 170222168) is N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is UIGBUUDQBKGDPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-12(14-6-4-13(9-18)5-7-14)20-16(23)11-22-17(24)21-8-2-3-15(21)10-19-22/h2-8,10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 321.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 170222168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).