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

C16H22N4O2 — CID 169098836

IUPACN-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)C1CCCCC1
InChIInChI=1S/C16H22N4O2/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/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyGEPDLHWOARWTDK-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.58
Rot. Bonds4

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

N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 169098836) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID169098836
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ncc2cccn2c1=O)C1CCCCC1
InChIInChI=1S/C16H22N4O2/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/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H,18,21)/t12-/m0/s1
InChIKeyGEPDLHWOARWTDK-LBPRGKRZSA-N
XLogP1.58
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 169098836) is N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is C[C@H](NC(=O)Cn1ncc2cccn2c1=O)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is GEPDLHWOARWTDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2/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/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H,18,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 302.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 169098836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).