N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide

C16H18ClN5O2 — CID 3482644

IUPACN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C16H18ClN5O2/c1-9(2)7-13(23)18-15-20-16-19-14(24)8-12(22(16)21-15)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,18,19,20,21,23,24)
InChIKeyVDGXBFRDQCCCOR-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.85
Rot. Bonds4

About N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide

N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide (PubChem CID 3482644) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
PubChem CID3482644
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC NameN-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C16H18ClN5O2/c1-9(2)7-13(23)18-15-20-16-19-14(24)8-12(22(16)21-15)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,18,19,20,21,23,24)
InChIKeyVDGXBFRDQCCCOR-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide 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-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide (CID 3482644) is N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The InChIKey is VDGXBFRDQCCCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-9(2)7-13(23)18-15-20-16-19-14(24)8-12(22(16)21-15)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,18,19,20,21,23,24).
What are the key properties of N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide has a molecular weight of 347.81 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 3482644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).