N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

C15H16ClN5O2 — CID 941948

IUPACN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C15H16ClN5O2/c1-2-3-12(22)17-14-19-15-18-13(23)8-11(21(15)20-14)9-4-6-10(16)7-5-9/h4-7,11H,2-3,8H2,1H3,(H2,17,18,19,20,22,23)/t11-/m0/s1
InChIKeyKAAAAHVSUFMKMC-NSHDSACASA-N
MW333.78 g/mol
LogP2.60
Rot. Bonds4

About N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 941948) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

Compound NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
PubChem CID941948
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC NameN-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C15H16ClN5O2/c1-2-3-12(22)17-14-19-15-18-13(23)8-11(21(15)20-14)9-4-6-10(16)7-5-9/h4-7,11H,2-3,8H2,1H3,(H2,17,18,19,20,22,23)/t11-/m0/s1
InChIKeyKAAAAHVSUFMKMC-NSHDSACASA-N
XLogP2.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[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-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 941948) is N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.
What is the SMILES notation for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The canonical SMILES for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The InChIKey is KAAAAHVSUFMKMC-NSHDSACASA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-2-3-12(22)17-14-19-15-18-13(23)8-11(21(15)20-14)9-4-6-10(16)7-5-9/h4-7,11H,2-3,8H2,1H3,(H2,17,18,19,20,22,23)/t11-/m0/s1.
What are the key properties of N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 333.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 941948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).