N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C21H20N6O3S — CID 18554486

IUPACN-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2ncnc3c2nnn3-c2ccc(C)cc2)c1
InChIInChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)27-20-19(25-26-27)21(23-12-22-20)31-11-18(28)24-16-10-15(29-2)8-9-17(16)30-3/h4-10,12H,11H2,1-3H3,(H,24,28)
InChIKeyZSZOQRKMUQGBJI-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.27
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 18554486) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID18554486
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2ncnc3c2nnn3-c2ccc(C)cc2)c1
InChIInChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)27-20-19(25-26-27)21(23-12-22-20)31-11-18(28)24-16-10-15(29-2)8-9-17(16)30-3/h4-10,12H,11H2,1-3H3,(H,24,28)
InChIKeyZSZOQRKMUQGBJI-UHFFFAOYSA-N
XLogP3.27
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16806752
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754
N-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554513
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466
N-(2,5-dimethylphenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118932
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 18554486) is N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is COc1ccc(OC)c(NC(=O)CSc2ncnc3c2nnn3-c2ccc(C)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is ZSZOQRKMUQGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13-4-6-14(7-5-13)27-20-19(25-26-27)21(23-12-22-20)31-11-18(28)24-16-10-15(29-2)8-9-17(16)30-3/h4-10,12H,11H2,1-3H3,(H,24,28).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 436.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 18554486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).