ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H19ClN4O2S — CID 135930738

IUPACethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CCl)Nc2nc(SC)nn2C1c1ccc(C)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-4-24-15(23)13-12(9-18)19-16-20-17(25-3)21-22(16)14(13)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyWADABDYXMHOYRD-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.38
Rot. Bonds5

About ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135930738) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135930738
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Nameethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CCl)Nc2nc(SC)nn2C1c1ccc(C)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-4-24-15(23)13-12(9-18)19-16-20-17(25-3)21-22(16)14(13)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,19,20,21)
InChIKeyWADABDYXMHOYRD-UHFFFAOYSA-N
XLogP3.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930743
ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930719
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783716
methyl 5-ethyl-7-(4-methoxyphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773755
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878319
ethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572998
ethyl 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572511
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1254215
ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761695
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135930738) is ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CCl)Nc2nc(SC)nn2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WADABDYXMHOYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-4-24-15(23)13-12(9-18)19-16-20-17(25-3)21-22(16)14(13)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 378.89 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135930738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).