N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

C25H19Cl2N5O2 — CID 136745557

IUPACN-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H19Cl2N5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(H2,28,29,30,31,33)/t21-/m0/s1
InChIKeyQGXZZAJDKAZLRG-NRFANRHFSA-N
MW492.37 g/mol
LogP5.90
Rot. Bonds5

About N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (PubChem CID 136745557) has the molecular formula C25H19Cl2N5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
PubChem CID136745557
Molecular FormulaC25H19Cl2N5O2
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC NameN-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H19Cl2N5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(H2,28,29,30,31,33)/t21-/m0/s1
InChIKeyQGXZZAJDKAZLRG-NRFANRHFSA-N
XLogP5.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (CID 136745557) is N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The InChIKey is QGXZZAJDKAZLRG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2/c1-34-22-5-3-2-4-19(22)23(33)29-24-30-25-28-20(15-6-10-17(26)11-7-15)14-21(32(25)31-24)16-8-12-18(27)13-9-16/h2-14,21H,1H3,(H2,28,29,30,31,33)/t21-/m0/s1.
What are the key properties of N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide has a molecular weight of 492.37 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 136745557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).