6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C20H22N6O4S — CID 5201818

IUPAC6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N6O4S/c1-30-15-6-4-14(5-7-15)26-16(10-13-11-17(27)22-19(29)21-13)23-24-20(26)31-12-18(28)25-8-2-3-9-25/h4-7,11H,2-3,8-10,12H2,1H3,(H2,21,22,27,29)
InChIKeyBLIXWZFFENEIAN-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.96
Rot. Bonds7

About 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 5201818) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID5201818
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N6O4S/c1-30-15-6-4-14(5-7-15)26-16(10-13-11-17(27)22-19(29)21-13)23-24-20(26)31-12-18(28)25-8-2-3-9-25/h4-7,11H,2-3,8-10,12H2,1H3,(H2,21,22,27,29)
InChIKeyBLIXWZFFENEIAN-UHFFFAOYSA-N
XLogP0.96
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 659667
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide
CID 977454
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
CID 1151543
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
N-Cyclohexyl-2-{5-[2-(4-ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1165864

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 5201818) is 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BLIXWZFFENEIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-30-15-6-4-14(5-7-15)26-16(10-13-11-17(27)22-19(29)21-13)23-24-20(26)31-12-18(28)25-8-2-3-9-25/h4-7,11H,2-3,8-10,12H2,1H3,(H2,21,22,27,29).
What are the key properties of 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 442.50 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5201818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).