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

C24H22ClN5O2 — CID 50752961

IUPACN-(3-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(C)c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C24H22ClN5O2/c1-3-14-29-16(2)20(12-13-21(31)26-19-11-7-10-18(25)15-19)23(32)30-24(29)27-22(28-30)17-8-5-4-6-9-17/h3-11,15H,1,12-14H2,2H3,(H,26,31)
InChIKeyGBSXKCIFJCVDAD-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.28
Rot. Bonds7

About 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

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 (PubChem CID 50752961) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID50752961
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC NameN-(3-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(C)c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C24H22ClN5O2/c1-3-14-29-16(2)20(12-13-21(31)26-19-11-7-10-18(25)15-19)23(32)30-24(29)27-22(28-30)17-8-5-4-6-9-17/h3-11,15H,1,12-14H2,2H3,(H,26,31)
InChIKeyGBSXKCIFJCVDAD-UHFFFAOYSA-N
XLogP4.28
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
2-(4-Chlorophenyl)-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)acetamide
CID 91889060
2-[5-Methyl-2-(3-methylphenyl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-4-YL]-N-(3-methylphenyl)acetamide
CID 46269294
2-[2-(4-Chlorophenyl)-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-4-YL]-N-(2-ethylphenyl)acetamide
CID 50750740
2-(2-Chlorophenyl)-N-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)acetamide
CID 91889019
4-Chloro-N-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889018
4-Chloro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889079
2-(2-Chlorophenyl)-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)acetamide
CID 91889080
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
3-Chloro-N-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889025
3-Chloro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889089
1-(3-Chlorophenyl)-3-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)urea
CID 91906824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(C)c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of 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?
The InChIKey is GBSXKCIFJCVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-3-14-29-16(2)20(12-13-21(31)26-19-11-7-10-18(25)15-19)23(32)30-24(29)27-22(28-30)17-8-5-4-6-9-17/h3-11,15H,1,12-14H2,2H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 447.93 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50752961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).