methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H23ClN4O4S — CID 135663099

IUPACmethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H23ClN4O4S/c1-13-19(21(29)32-4)20(16-10-9-15(30-2)11-18(16)31-3)28-22(25-13)26-23(27-28)33-12-14-7-5-6-8-17(14)24/h5-11,20H,12H2,1-4H3,(H,25,26,27)
InChIKeyHKVGEJBNEGDBDX-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.70
Rot. Bonds7

About methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663099) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135663099
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Namemethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H23ClN4O4S/c1-13-19(21(29)32-4)20(16-10-9-15(30-2)11-18(16)31-3)28-22(25-13)26-23(27-28)33-12-14-7-5-6-8-17(14)24/h5-11,20H,12H2,1-4H3,(H,25,26,27)
InChIKeyHKVGEJBNEGDBDX-UHFFFAOYSA-N
XLogP4.70
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663101
methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135662954
methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664911
methyl 7-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663333
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726476
methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664889
ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1405327
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664918
methyl 7-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664900
methyl 7-(5-bromo-2-butoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664903
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726470
2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135581231

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663099) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)cc1OC.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HKVGEJBNEGDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-13-19(21(29)32-4)20(16-10-9-15(30-2)11-18(16)31-3)28-22(25-13)26-23(27-28)33-12-14-7-5-6-8-17(14)24/h5-11,20H,12H2,1-4H3,(H,25,26,27).
What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).