2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile

C14H12N6O3 — CID 7200078

IUPAC2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
SMILESCOc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1OC
InChIInChI=1S/C14H12N6O3/c1-22-10-4-3-9(7-11(10)23-2)20-13-12(17-18-20)14(21)19(6-5-15)8-16-13/h3-4,7-8H,6H2,1-2H3
InChIKeyMDOLLIFLUDQARG-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.52
Rot. Bonds4

About 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile

2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile (PubChem CID 7200078) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
PubChem CID7200078
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile
SMILESCOc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1OC
InChIInChI=1S/C14H12N6O3/c1-22-10-4-3-9(7-11(10)23-2)20-13-12(17-18-20)14(21)19(6-5-15)8-16-13/h3-4,7-8H,6H2,1-2H3
InChIKeyMDOLLIFLUDQARG-UHFFFAOYSA-N
XLogP0.52
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
6-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 43936006
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865388
3-(3,4-dimethoxyphenyl)-6-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 27603981
3-(3,4-dimethoxyphenyl)-6-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 18561952
ethyl (2S)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 7476641
6-(4-methoxybut-2-ynyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780959
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N,N-dimethyl-3-oxobutanamide
CID 16801306
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
3-(3-methoxyphenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 5310315
3-(3-methoxyphenyl)-6-(3-phenylprop-2-enyl)triazolo[4,5-d]pyrimidin-7-one
CID 6619719
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile (CID 7200078) is 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile is COc1ccc(-n2nnc3c(=O)n(CC#N)cnc32)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
The InChIKey is MDOLLIFLUDQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-22-10-4-3-9(7-11(10)23-2)20-13-12(17-18-20)14(21)19(6-5-15)8-16-13/h3-4,7-8H,6H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile?
2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile has a molecular weight of 312.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 7200078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).