ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H24Cl2N4O3 — CID 137140758

IUPACethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1
InChIInChI=1S/C24H24Cl2N4O3/c1-3-5-20-21(23(31)32-4-2)22(30-24(29-20)27-14-28-30)16-7-9-17(10-8-16)33-13-15-6-11-18(25)19(26)12-15/h6-12,14,22H,3-5,13H2,1-2H3,(H,27,28,29)/t22-/m0/s1
InChIKeyVLPSOYHWCLFOCK-QFIPXVFZSA-N
MW487.39 g/mol
LogP5.80
Rot. Bonds8

About ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140758) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137140758
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Nameethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1
InChIInChI=1S/C24H24Cl2N4O3/c1-3-5-20-21(23(31)32-4-2)22(30-24(29-20)27-14-28-30)16-7-9-17(10-8-16)33-13-15-6-11-18(25)19(26)12-15/h6-12,14,22H,3-5,13H2,1-2H3,(H,27,28,29)/t22-/m0/s1
InChIKeyVLPSOYHWCLFOCK-QFIPXVFZSA-N
XLogP5.80
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate 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

ethyl (7R)-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140750
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140772
ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140801
ethyl (7S)-7-(4-cyanophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085045
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
ethyl (7S)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140749
ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825731

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137140758) is ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)n2ncnc2N1.
What is the InChIKey of ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VLPSOYHWCLFOCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-3-5-20-21(23(31)32-4-2)22(30-24(29-20)27-14-28-30)16-7-9-17(10-8-16)33-13-15-6-11-18(25)19(26)12-15/h6-12,14,22H,3-5,13H2,1-2H3,(H,27,28,29)/t22-/m0/s1.
What are the key properties of ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).