propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H23N7O4S — CID 75478850

IUPACpropyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1-c1ccccc1
InChIInChI=1S/C21H23N7O4S/c1-4-10-32-16(29)12-33-20-24-23-15(28(20)14-8-6-5-7-9-14)11-27-13-22-18-17(27)19(30)26(3)21(31)25(18)2/h5-9,13H,4,10-12H2,1-3H3
InChIKeyUPPBEEOIAWKKII-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.11
Rot. Bonds8

About propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 75478850) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID75478850
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Namepropyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1-c1ccccc1
InChIInChI=1S/C21H23N7O4S/c1-4-10-32-16(29)12-33-20-24-23-15(28(20)14-8-6-5-7-9-14)11-27-13-22-18-17(27)19(30)26(3)21(31)25(18)2/h5-9,13H,4,10-12H2,1-3H3
InChIKeyUPPBEEOIAWKKII-UHFFFAOYSA-N
XLogP1.11
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
CID 95631875
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 75478850) is propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCOC(=O)CSc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1-c1ccccc1.
What is the InChIKey of propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UPPBEEOIAWKKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-4-10-32-16(29)12-33-20-24-23-15(28(20)14-8-6-5-7-9-14)11-27-13-22-18-17(27)19(30)26(3)21(31)25(18)2/h5-9,13H,4,10-12H2,1-3H3.
What are the key properties of propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 469.53 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[5-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 75478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).