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

C22H20ClN5O2 — CID 53046278

IUPACN-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc2n1C
InChIInChI=1S/C22H20ClN5O2/c1-14-18(11-12-19(29)24-17-10-6-9-16(23)13-17)21(30)28-22(27(14)2)25-20(26-28)15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,29)
InChIKeyGDJVPKZOTYNHOF-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.63
Rot. Bonds5

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

N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 53046278) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID53046278
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc2n1C
InChIInChI=1S/C22H20ClN5O2/c1-14-18(11-12-19(29)24-17-10-6-9-16(23)13-17)21(30)28-22(27(14)2)25-20(26-28)15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,29)
InChIKeyGDJVPKZOTYNHOF-UHFFFAOYSA-N
XLogP3.63
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
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
N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53046358
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
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
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
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methylphenyl)acetamide
CID 53048564
2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 53214310
N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50753032
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
CID 53048677

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 53046278) is N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc2n1C.
What is the InChIKey of N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is GDJVPKZOTYNHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-18(11-12-19(29)24-17-10-6-9-16(23)13-17)21(30)28-22(27(14)2)25-20(26-28)15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,24,29).
What are the key properties of N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 421.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 53046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).