1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C24H24Cl2N4O2S — CID 135807389

IUPAC1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccc(Cl)cc1Cl)C(C(C)=O)=C(C)N2
InChIInChI=1S/C24H24Cl2N4O2S/c1-4-11-33-24-28-23-27-14(2)21(15(3)31)22(30(23)29-24)18-7-5-6-8-20(18)32-13-16-9-10-17(25)12-19(16)26/h5-10,12,22H,4,11,13H2,1-3H3,(H,27,28,29)
InChIKeyJZPJZHLTWGCRGR-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.54
Rot. Bonds8

About 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135807389) has the molecular formula C24H24Cl2N4O2S and a molecular weight of 503.46 g/mol. Its IUPAC name is 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135807389
Molecular FormulaC24H24Cl2N4O2S
Molecular Weight503.46 g/mol
Exact Mass502.10
IUPAC Name1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccc(Cl)cc1Cl)C(C(C)=O)=C(C)N2
InChIInChI=1S/C24H24Cl2N4O2S/c1-4-11-33-24-28-23-27-14(2)21(15(3)31)22(30(23)29-24)18-7-5-6-8-20(18)32-13-16-9-10-17(25)12-19(16)26/h5-10,12,22H,4,11,13H2,1-3H3,(H,27,28,29)
InChIKeyJZPJZHLTWGCRGR-UHFFFAOYSA-N
XLogP6.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807532
propan-2-yl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807379
methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807533
1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135694700
propyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807419
prop-2-enyl 2-butylsulfanyl-7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694747
1-[2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135792808
5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807434
prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695813
prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807890
5-methyl-N-(4-methylphenyl)-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807769
propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807253

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135807389) is 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCSc1nc2n(n1)C(c1ccccc1OCc1ccc(Cl)cc1Cl)C(C(C)=O)=C(C)N2.
What is the InChIKey of 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is JZPJZHLTWGCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2S/c1-4-11-33-24-28-23-27-14(2)21(15(3)31)22(30(23)29-24)18-7-5-6-8-20(18)32-13-16-9-10-17(25)12-19(16)26/h5-10,12,22H,4,11,13H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 503.46 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135807389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).