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

C23H22FN5O2 — CID 53046304

IUPAC3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
SMILESCCn1c(C)c(CCC(=O)Nc2ccc(F)cc2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C23H22FN5O2/c1-3-28-15(2)19(13-14-20(30)25-18-11-9-17(24)10-12-18)22(31)29-23(28)26-21(27-29)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,30)
InChIKeyUSEWTTAHXPXMER-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.60
Rot. Bonds6

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

3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide (PubChem CID 53046304) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
PubChem CID53046304
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
SMILESCCn1c(C)c(CCC(=O)Nc2ccc(F)cc2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C23H22FN5O2/c1-3-28-15(2)19(13-14-20(30)25-18-11-9-17(24)10-12-18)22(31)29-23(28)26-21(27-29)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,30)
InChIKeyUSEWTTAHXPXMER-UHFFFAOYSA-N
XLogP3.60
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
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-(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-(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-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3,4-difluorophenyl)acetamide
CID 53048677
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)acetamide
CID 53048657
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
N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 92736795
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(2,5-difluorophenyl)acetamide
CID 50753878
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-butan-2-yl]acetamide
CID 95062302

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 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) is 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide is CCn1c(C)c(CCC(=O)Nc2ccc(F)cc2)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide?
The InChIKey is USEWTTAHXPXMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-28-15(2)19(13-14-20(30)25-18-11-9-17(24)10-12-18)22(31)29-23(28)26-21(27-29)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,30).
What are the key properties of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide?
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide has a molecular weight of 419.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 53046304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).