2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C18H17N7O2S — CID 7476396

IUPAC2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(C)c3)c2=O)n1
InChIInChI=1S/C18H17N7O2S/c1-10-4-5-13(6-11(10)2)25-16-15(22-23-25)17(27)24(9-19-16)7-14(26)21-18-20-12(3)8-28-18/h4-6,8-9H,7H2,1-3H3,(H,20,21,26)
InChIKeyILPZNVBXXBLPLQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.00
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 7476396) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID7476396
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(C)c3)c2=O)n1
InChIInChI=1S/C18H17N7O2S/c1-10-4-5-13(6-11(10)2)25-16-15(22-23-25)17(27)24(9-19-16)7-14(26)21-18-20-12(3)8-28-18/h4-6,8-9H,7H2,1-3H3,(H,20,21,26)
InChIKeyILPZNVBXXBLPLQ-UHFFFAOYSA-N
XLogP2.00
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7475943
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 7476213
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
CID 7200042
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475922
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476611
N-(2,3-dimethylphenyl)-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869729
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869541

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 7476396) is 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(C)c3)c2=O)n1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is ILPZNVBXXBLPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-10-4-5-13(6-11(10)2)25-16-15(22-23-25)17(27)24(9-19-16)7-14(26)21-18-20-12(3)8-28-18/h4-6,8-9H,7H2,1-3H3,(H,20,21,26).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 395.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7476396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).