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

C18H20N4O4S — CID 3235977

IUPACethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H20N4O4S/c1-5-26-16(24)13-10(2)19-17-20-18(27-4)21-22(17)14(13)11-6-8-12(9-7-11)15(23)25-3/h6-9,14H,5H2,1-4H3,(H,19,20,21)
InChIKeyKLKWTFUMAKWOFP-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3235977) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3235977
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nameethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H20N4O4S/c1-5-26-16(24)13-10(2)19-17-20-18(27-4)21-22(17)14(13)11-6-8-12(9-7-11)15(23)25-3/h6-9,14H,5H2,1-4H3,(H,19,20,21)
InChIKeyKLKWTFUMAKWOFP-UHFFFAOYSA-N
XLogP2.64
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 7-(3,5-difluorophenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667004
Methyl 6-acetyl-7-[4-(methoxycarbonyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3241364
Methyl 4-(6-acetyl-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 3301487
4-[6-(Ethoxycarbonyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 3718857
Ethyl 2,5-dimethyl-7-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135515075
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
4-({[6-(Ethoxycarbonyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]sulfanyl}methyl)benzoic acid
CID 135572630
Ethyl 5-methyl-2-(methylthio)-7-(4-(trifluoromethyl)phenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773766
4-(2-Benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 137090931
benzyl N-[2-[[6-carbamoyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]ethyl]carbamate
CID 137090954
4-[6-Carbamoyl-5-methyl-2-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 137090955
Methyl 4-[[6-carbamoyl-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 137090967

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3235977) is ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KLKWTFUMAKWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-5-26-16(24)13-10(2)19-17-20-18(27-4)21-22(17)14(13)11-6-8-12(9-7-11)15(23)25-3/h6-9,14H,5H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methoxycarbonylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3235977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).