3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione

C13H13N5O3 — CID 14022275

IUPAC3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCOc1cccc(-n2nnc3c(=O)n(C)c(=O)n(C)c32)c1
InChIInChI=1S/C13H13N5O3/c1-16-11-10(12(19)17(2)13(16)20)14-15-18(11)8-5-4-6-9(7-8)21-3/h4-7H,1-3H3
InChIKeyYAOYXWWZOZJPBO-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.17
Rot. Bonds2

About 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione

3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 14022275) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID14022275
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione
SMILESCOc1cccc(-n2nnc3c(=O)n(C)c(=O)n(C)c32)c1
InChIInChI=1S/C13H13N5O3/c1-16-11-10(12(19)17(2)13(16)20)14-15-18(11)8-5-4-6-9(7-8)21-3/h4-7H,1-3H3
InChIKeyYAOYXWWZOZJPBO-UHFFFAOYSA-N
XLogP-0.17
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 3245836
1-(3-methoxyphenyl)triazolo[4,5-c]pyridine
CID 117159499
[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanamine
CID 28911796
1-(3-methoxyphenyl)-5-propan-2-yltriazol-4-amine
CID 79501179
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
ethyl (2R)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40504125
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
N-(3-chlorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869685
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
1-[5-ethyl-1-(3-methoxyphenyl)triazol-4-yl]propan-1-one
CID 107431322

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione (CID 14022275) is 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione is COc1cccc(-n2nnc3c(=O)n(C)c(=O)n(C)c32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is YAOYXWWZOZJPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-16-11-10(12(19)17(2)13(16)20)14-15-18(11)8-5-4-6-9(7-8)21-3/h4-7H,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione?
3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 287.28 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4,6-dimethyltriazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 14022275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).