N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide

C21H20ClN5O — CID 135970557

IUPACN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H20ClN5O/c1-13(2)19(28)24-20-25-21-23-17(14-8-4-3-5-9-14)12-18(27(21)26-20)15-10-6-7-11-16(15)22/h3-13,18H,1-2H3,(H2,23,24,25,26,28)
InChIKeyZEPLUFMOFBPTLD-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.58
Rot. Bonds4

About N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide

N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 135970557) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
PubChem CID135970557
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC NameN-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H20ClN5O/c1-13(2)19(28)24-20-25-21-23-17(14-8-4-3-5-9-14)12-18(27(21)26-20)15-10-6-7-11-16(15)22/h3-13,18H,1-2H3,(H2,23,24,25,26,28)
InChIKeyZEPLUFMOFBPTLD-UHFFFAOYSA-N
XLogP4.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2834904
Butanoic acid, 4-((7-(4-chlorophenyl)-4,7-dihydro-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)amino)-4-oxo-
CID 2903933
N-[7-(4-chlorophenyl)-5-oxo-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 664940
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 2921551
7-(2-Chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
7-(3-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4190582
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546840
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 661898
7-(2-Chloro-6-fluoro-phenyl)-5-(2-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2952254
7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3295594
7-(2-Chloro-6-fluorophenyl)-5-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3399255
5-(4-Chlorophenyl)-7-(2,6-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3599048

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide (CID 135970557) is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2.
What is the InChIKey of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?
The InChIKey is ZEPLUFMOFBPTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-13(2)19(28)24-20-25-21-23-17(14-8-4-3-5-9-14)12-18(27(21)26-20)15-10-6-7-11-16(15)22/h3-13,18H,1-2H3,(H2,23,24,25,26,28).
What are the key properties of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?
N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 393.88 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135970557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).