ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H27N5O2S — CID 135792904

IUPACethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N5O2S/c1-5-31-22(30)20-16(2)25-23-26-24(32-15-17-9-7-6-8-10-17)27-29(23)21(20)18-11-13-19(14-12-18)28(3)4/h6-14,21H,5,15H2,1-4H3,(H,25,26,27)
InChIKeyRWAFMQCEDFJDBF-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792904) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135792904
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Nameethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N5O2S/c1-5-31-22(30)20-16(2)25-23-26-24(32-15-17-9-7-6-8-10-17)27-29(23)21(20)18-11-13-19(14-12-18)28(3)4/h6-14,21H,5,15H2,1-4H3,(H,25,26,27)
InChIKeyRWAFMQCEDFJDBF-UHFFFAOYSA-N
XLogP4.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792904) is ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RWAFMQCEDFJDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-31-22(30)20-16(2)25-23-26-24(32-15-17-9-7-6-8-10-17)27-29(23)21(20)18-11-13-19(14-12-18)28(3)4/h6-14,21H,5,15H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).