N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide

C26H23N5O3 — CID 136745475

IUPACN-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccccc2)N3)cc1OC
InChIInChI=1S/C26H23N5O3/c1-33-22-14-13-19(15-23(22)34-2)24(32)28-25-29-26-27-20(17-9-5-3-6-10-17)16-21(31(26)30-25)18-11-7-4-8-12-18/h3-16,21H,1-2H3,(H2,27,28,29,30,32)/t21-/m0/s1
InChIKeyYOJBMVQWLXFVKB-NRFANRHFSA-N
MW453.50 g/mol
LogP4.60
Rot. Bonds6

About N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide

N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide (PubChem CID 136745475) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
PubChem CID136745475
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccccc2)N3)cc1OC
InChIInChI=1S/C26H23N5O3/c1-33-22-14-13-19(15-23(22)34-2)24(32)28-25-29-26-27-20(17-9-5-3-6-10-17)16-21(31(26)30-25)18-11-7-4-8-12-18/h3-16,21H,1-2H3,(H2,27,28,29,30,32)/t21-/m0/s1
InChIKeyYOJBMVQWLXFVKB-NRFANRHFSA-N
XLogP4.60
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
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-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970479
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970469
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
CID 135970522
3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970496
3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
CID 146052323
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
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
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide (CID 136745475) is N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccccc2)N3)cc1OC.
What is the InChIKey of N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is YOJBMVQWLXFVKB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-33-22-14-13-19(15-23(22)34-2)24(32)28-25-29-26-27-20(17-9-5-3-6-10-17)16-21(31(26)30-25)18-11-7-4-8-12-18/h3-16,21H,1-2H3,(H2,27,28,29,30,32)/t21-/m0/s1.
What are the key properties of N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 453.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 136745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).