ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H15ClN4O2S — CID 4988139

IUPACethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,12H,3H2,1-2H3,(H2,17,18,19,23)
InChIKeySIWDEKCLTREJAU-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.45
Rot. Bonds3

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

ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4988139) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4988139
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Nameethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,12H,3H2,1-2H3,(H2,17,18,19,23)
InChIKeySIWDEKCLTREJAU-UHFFFAOYSA-N
XLogP3.45
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4988139) is ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SIWDEKCLTREJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,12H,3H2,1-2H3,(H2,17,18,19,23).
What are the key properties of ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-5-methyl-2-sulfanylidene-4,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4988139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).