N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C20H24ClN5O2 — CID 53046358

IUPACN-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C20H24ClN5O2/c1-4-5-12-22-17(27)11-10-16-13(2)25(3)20-23-18(24-26(20)19(16)28)14-6-8-15(21)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,22,27)
InChIKeyIZCBEOYNRMYXKA-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.91
Rot. Bonds7

About N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 53046358) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID53046358
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC NameN-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C20H24ClN5O2/c1-4-5-12-22-17(27)11-10-16-13(2)25(3)20-23-18(24-26(20)19(16)28)14-6-8-15(21)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,22,27)
InChIKeyIZCBEOYNRMYXKA-UHFFFAOYSA-N
XLogP2.91
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 53046369
2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 53214310
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
N-butyl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 34231119
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
CID 53046296
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
CID 53046304
N-(3-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50752961
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyphenyl)acetamide
CID 53048549
N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50753071
3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 53030478

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 53046358) is N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is CCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccc(Cl)cc3)nn2c1=O.
What is the InChIKey of N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is IZCBEOYNRMYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-4-5-12-22-17(27)11-10-16-13(2)25(3)20-23-18(24-26(20)19(16)28)14-6-8-15(21)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,22,27).
What are the key properties of N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 401.90 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 53046358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).