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

C25H26Cl2N4O4S — CID 135806384

IUPACmethyl 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
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C25H26Cl2N4O4S/c1-5-10-36-25-29-24-28-14(2)21(23(32)34-4)22(31(24)30-25)16-7-9-19(20(12-16)33-3)35-13-15-6-8-17(26)18(27)11-15/h6-9,11-12,22H,5,10,13H2,1-4H3,(H,28,29,30)
InChIKeySATSKWBCFJIPHG-UHFFFAOYSA-N
MW549.48 g/mol
LogP6.14
Rot. Bonds9

About 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

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 (PubChem CID 135806384) has the molecular formula C25H26Cl2N4O4S and a molecular weight of 549.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135806384
Molecular FormulaC25H26Cl2N4O4S
Molecular Weight549.48 g/mol
Exact Mass548.11
IUPAC Namemethyl 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
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C25H26Cl2N4O4S/c1-5-10-36-25-29-24-28-14(2)21(23(32)34-4)22(31(24)30-25)16-7-9-19(20(12-16)33-3)35-13-15-6-8-17(26)18(27)11-15/h6-9,11-12,22H,5,10,13H2,1-4H3,(H,28,29,30)
InChIKeySATSKWBCFJIPHG-UHFFFAOYSA-N
XLogP6.14
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806687
ethyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806399
butyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693651
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
methyl 2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694662
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-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806804
7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807653
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
propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806409
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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of 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?
The InChIKey is SATSKWBCFJIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4S/c1-5-10-36-25-29-24-28-14(2)21(23(32)34-4)22(31(24)30-25)16-7-9-19(20(12-16)33-3)35-13-15-6-8-17(26)18(27)11-15/h6-9,11-12,22H,5,10,13H2,1-4H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 549.48 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135806384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).