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

C25H26Cl2N4O3S — CID 135806712

IUPAC1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OC)c1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C25H26Cl2N4O3S/c1-5-11-35-25-29-24-28-14(2)22(15(3)32)23(31(24)30-25)16-9-10-20(21(12-16)33-4)34-13-17-18(26)7-6-8-19(17)27/h6-10,12,23H,5,11,13H2,1-4H3,(H,28,29,30)
InChIKeyWELFHRZRMUXRIQ-UHFFFAOYSA-N
MW533.48 g/mol
LogP6.55
Rot. Bonds9

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

1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135806712) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID135806712
Molecular FormulaC25H26Cl2N4O3S
Molecular Weight533.48 g/mol
Exact Mass532.11
IUPAC Name1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OC)c1)C(C(C)=O)=C(C)N2
InChIInChI=1S/C25H26Cl2N4O3S/c1-5-11-35-25-29-24-28-14(2)22(15(3)32)23(31(24)30-25)16-9-10-20(21(12-16)33-4)34-13-17-18(26)7-6-8-19(17)27/h6-10,12,23H,5,11,13H2,1-4H3,(H,28,29,30)
InChIKeyWELFHRZRMUXRIQ-UHFFFAOYSA-N
XLogP6.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-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

butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693667
7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807725
7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806656
7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661922
7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661916
7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661919
propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806415
7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806666
methyl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806384
1-[2-butylsulfanyl-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135694575
ethyl 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806662
1-[2-[(2-chlorophenyl)methylsulfanyl]-7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135663587

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135806712) is 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCSc1nc2n(n1)C(c1ccc(OCc3c(Cl)cccc3Cl)c(OC)c1)C(C(C)=O)=C(C)N2.
What is the InChIKey of 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is WELFHRZRMUXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-5-11-35-25-29-24-28-14(2)22(15(3)32)23(31(24)30-25)16-9-10-20(21(12-16)33-4)34-13-17-18(26)7-6-8-19(17)27/h6-10,12,23H,5,11,13H2,1-4H3,(H,28,29,30).
What are the key properties of 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 533.48 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135806712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).