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

C16H13N7O2S — CID 7476213

IUPAC2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4nccs4)cnc32)c1
InChIInChI=1S/C16H13N7O2S/c1-10-3-2-4-11(7-10)23-14-13(20-21-23)15(25)22(9-18-14)8-12(24)19-16-17-5-6-26-16/h2-7,9H,8H2,1H3,(H,17,19,24)
InChIKeyTUAYJLBARBFVHA-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.38
Rot. Bonds4

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

2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 7476213) has the molecular formula C16H13N7O2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID7476213
Molecular FormulaC16H13N7O2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4nccs4)cnc32)c1
InChIInChI=1S/C16H13N7O2S/c1-10-3-2-4-11(7-10)23-14-13(20-21-23)15(25)22(9-18-14)8-12(24)19-16-17-5-6-26-16/h2-7,9H,8H2,1H3,(H,17,19,24)
InChIKeyTUAYJLBARBFVHA-UHFFFAOYSA-N
XLogP1.38
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.38
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
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475922
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7476396
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869541
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 7475905
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
N-tert-butyl-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476454

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 7476213) is 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is Cc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4nccs4)cnc32)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is TUAYJLBARBFVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O2S/c1-10-3-2-4-11(7-10)23-14-13(20-21-23)15(25)22(9-18-14)8-12(24)19-16-17-5-6-26-16/h2-7,9H,8H2,1H3,(H,17,19,24).
What are the key properties of 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 367.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).