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

C23H23ClN4O3S — CID 135930743

IUPACethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CCl)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C23H23ClN4O3S/c1-3-31-21(29)19-18(13-24)25-22-26-23(32-14-15-7-5-4-6-8-15)27-28(22)20(19)16-9-11-17(30-2)12-10-16/h4-12,20H,3,13-14H2,1-2H3,(H,25,26,27)
InChIKeyUHMXYNCRJMZIFL-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.65
Rot. Bonds8

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

ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135930743) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135930743
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Nameethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CCl)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OC)cc1
InChIInChI=1S/C23H23ClN4O3S/c1-3-31-21(29)19-18(13-24)25-22-26-23(32-14-15-7-5-4-6-8-15)27-28(22)20(19)16-9-11-17(30-2)12-10-16/h4-12,20H,3,13-14H2,1-2H3,(H,25,26,27)
InChIKeyUHMXYNCRJMZIFL-UHFFFAOYSA-N
XLogP4.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl (7S)-5-(chloromethyl)-2-methylsulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139074026
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761847
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
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572519
ethyl 5-(chloromethyl)-7-(4-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930738
ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135670676
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
ethyl (7R)-2-ethylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136874860
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936415
ethyl 2-benzylsulfanyl-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792900
propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135930743) is ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CCl)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UHMXYNCRJMZIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-3-31-21(29)19-18(13-24)25-22-26-23(32-14-15-7-5-4-6-8-15)27-28(22)20(19)16-9-11-17(30-2)12-10-16/h4-12,20H,3,13-14H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135930743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).