N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

C16H21N5O — CID 2016390

IUPACN-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](C)N2
InChIInChI=1S/C16H21N5O/c1-3-7-14(22)18-15-19-16-17-11(2)10-13(21(16)20-15)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,18,19,20,22)/t11-,13+/m1/s1
InChIKeyJSNFGMIIRHEDMU-YPMHNXCESA-N
MW299.38 g/mol
LogP2.81
Rot. Bonds4

About N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 2016390) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

Compound NameN-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
PubChem CID2016390
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](C)N2
InChIInChI=1S/C16H21N5O/c1-3-7-14(22)18-15-19-16-17-11(2)10-13(21(16)20-15)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,18,19,20,22)/t11-,13+/m1/s1
InChIKeyJSNFGMIIRHEDMU-YPMHNXCESA-N
XLogP2.81
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide 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-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The IUPAC name of N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 2016390) is N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.
What is the SMILES notation for N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The canonical SMILES for N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)[C@H](c1ccccc1)C[C@@H](C)N2.
What is the InChIKey of N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The InChIKey is JSNFGMIIRHEDMU-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-7-14(22)18-15-19-16-17-11(2)10-13(21(16)20-15)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,18,19,20,22)/t11-,13+/m1/s1.
What are the key properties of N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 299.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 2016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).