3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C18H17N7O — CID 66499139

IUPAC3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOCCc1nccc(-c2nnc3nc(-c4ccccc4)nn3c2C)n1
InChIInChI=1S/C18H17N7O/c1-12-16(14-8-10-19-15(20-14)9-11-26-2)22-23-18-21-17(24-25(12)18)13-6-4-3-5-7-13/h3-8,10H,9,11H2,1-2H3
InChIKeyWVQDQGFYZPEKGU-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.14
Rot. Bonds5

About 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499139) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499139
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCOCCc1nccc(-c2nnc3nc(-c4ccccc4)nn3c2C)n1
InChIInChI=1S/C18H17N7O/c1-12-16(14-8-10-19-15(20-14)9-11-26-2)22-23-18-21-17(24-25(12)18)13-6-4-3-5-7-13/h3-8,10H,9,11H2,1-2H3
InChIKeyWVQDQGFYZPEKGU-UHFFFAOYSA-N
XLogP2.14
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethyl-3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499202
N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499108
4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-N-phenylpyrimidin-2-amine
CID 66499134
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
N-(2,3-dimethylphenyl)-4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499033
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499104
N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499066
5,6,7-trimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2337721
4-phenyl-2-(2-phenylethyl)pyrimidine
CID 150687160
2,4-bis(2-methoxyethyl)pyrimidine
CID 174836180

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499139) is 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is COCCc1nccc(-c2nnc3nc(-c4ccccc4)nn3c2C)n1.
What is the InChIKey of 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is WVQDQGFYZPEKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-12-16(14-8-10-19-15(20-14)9-11-26-2)22-23-18-21-17(24-25(12)18)13-6-4-3-5-7-13/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 347.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).