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

C25H21N5O2 — CID 137090898

IUPACN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc(Oc4ccccc4)cc3)nc2N1
InChIInChI=1S/C25H21N5O2/c1-17-16-22(18-8-4-2-5-9-18)30-25(26-17)28-24(29-30)27-23(31)19-12-14-21(15-13-19)32-20-10-6-3-7-11-20/h2-16,22H,1H3,(H2,26,27,28,29,31)
InChIKeyYECLXAABCGTJIF-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.24
Rot. Bonds5

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

N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide (PubChem CID 137090898) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide
PubChem CID137090898
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide
SMILESCC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc(Oc4ccccc4)cc3)nc2N1
InChIInChI=1S/C25H21N5O2/c1-17-16-22(18-8-4-2-5-9-18)30-25(26-17)28-24(29-30)27-23(31)19-12-14-21(15-13-19)32-20-10-6-3-7-11-20/h2-16,22H,1H3,(H2,26,27,28,29,31)
InChIKeyYECLXAABCGTJIF-UHFFFAOYSA-N
XLogP5.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
CID 947895
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 136745475
N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970482
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720
3-methoxy-N-[(7R)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721717
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876
N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745549
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide?
The IUPAC name of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide (CID 137090898) is N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide.
What is the SMILES notation for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide?
The canonical SMILES for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide is CC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc(Oc4ccccc4)cc3)nc2N1.
What is the InChIKey of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide?
The InChIKey is YECLXAABCGTJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-17-16-22(18-8-4-2-5-9-18)30-25(26-17)28-24(29-30)27-23(31)19-12-14-21(15-13-19)32-20-10-6-3-7-11-20/h2-16,22H,1H3,(H2,26,27,28,29,31).
What are the key properties of N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide?
N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide has a molecular weight of 423.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-phenoxybenzamide is sourced from PubChem (CID 137090898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).