2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H25N5O5S — CID 135587510

IUPAC2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O5S/c1-15-5-4-6-17(13-15)14-35-24-26-23-25-16(2)20(22(30)34-12-11-33-3)21(28(23)27-24)18-7-9-19(10-8-18)29(31)32/h4-10,13,21H,11-12,14H2,1-3H3,(H,25,26,27)
InChIKeyYWJOVQGRCFQYIX-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.27
Rot. Bonds9

About 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135587510) has the molecular formula C24H25N5O5S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135587510
Molecular FormulaC24H25N5O5S
Molecular Weight495.56 g/mol
Exact Mass495.16
IUPAC Name2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O5S/c1-15-5-4-6-17(13-15)14-35-24-26-23-25-16(2)20(22(30)34-12-11-33-3)21(28(23)27-24)18-7-9-19(10-8-18)29(31)32/h4-10,13,21H,11-12,14H2,1-3H3,(H,25,26,27)
InChIKeyYWJOVQGRCFQYIX-UHFFFAOYSA-N
XLogP4.27
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135468930
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4886305
ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936456
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135817192
2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135554692
(7R)-N,7-bis(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865110
ethyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136720203
7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704133
(7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136768232
7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135706355

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135587510) is 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YWJOVQGRCFQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S/c1-15-5-4-6-17(13-15)14-35-24-26-23-25-16(2)20(22(30)34-12-11-33-3)21(28(23)27-24)18-7-9-19(10-8-18)29(31)32/h4-10,13,21H,11-12,14H2,1-3H3,(H,25,26,27).
What are the key properties of 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135587510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).