1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H27BrCl2N4O3S — CID 135806230

IUPAC1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C26H27BrCl2N4O3S/c1-5-9-37-26-31-25-30-14(3)22(15(4)34)23(33(25)32-26)17-11-18(27)24(21(12-17)35-6-2)36-13-16-7-8-19(28)20(29)10-16/h7-8,10-12,23H,5-6,9,13H2,1-4H3,(H,30,31,32)
InChIKeyZGQWMEWDIDHKND-UHFFFAOYSA-N
MW626.40 g/mol
LogP7.71
Rot. Bonds10

About 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135806230) has the molecular formula C26H27BrCl2N4O3S and a molecular weight of 626.40 g/mol. Its IUPAC name is 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135806230
Molecular FormulaC26H27BrCl2N4O3S
Molecular Weight626.40 g/mol
Exact Mass624.04
IUPAC Name1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C26H27BrCl2N4O3S/c1-5-9-37-26-31-25-30-14(3)22(15(4)34)23(33(25)32-26)17-11-18(27)24(21(12-17)35-6-2)36-13-16-7-8-19(28)20(29)10-16/h7-8,10-12,23H,5-6,9,13H2,1-4H3,(H,30,31,32)
InChIKeyZGQWMEWDIDHKND-UHFFFAOYSA-N
XLogP7.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.40
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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

ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806253
7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807705
propan-2-yl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806263
ethyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806109
1-[7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135664658
7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806339
methyl 7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806234
benzyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806284
7-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807707
propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806131
1-[7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135664656
7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661518

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135806230) is 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c1)C(C(C)=O)=C(C)N2.
What is the InChIKey of 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is ZGQWMEWDIDHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrCl2N4O3S/c1-5-9-37-26-31-25-30-14(3)22(15(4)34)23(33(25)32-26)17-11-18(27)24(21(12-17)35-6-2)36-13-16-7-8-19(28)20(29)10-16/h7-8,10-12,23H,5-6,9,13H2,1-4H3,(H,30,31,32).
What are the key properties of 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 626.40 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135806230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).