7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H12N4O3 — CID 107713573

IUPAC7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Oc2ccccc2CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H12N4O3/c1-8-14-12(6-11-15-16-13(19)17(8)11)20-10-5-3-2-4-9(10)7-18/h2-6,18H,7H2,1H3,(H,16,19)
InChIKeyORSTTWUFQSWHGA-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.01
Rot. Bonds3

About 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107713573) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107713573
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Oc2ccccc2CO)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H12N4O3/c1-8-14-12(6-11-15-16-13(19)17(8)11)20-10-5-3-2-4-9(10)7-18/h2-6,18H,7H2,1H3,(H,16,19)
InChIKeyORSTTWUFQSWHGA-UHFFFAOYSA-N
XLogP1.01
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-aminophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281427
5-methyl-7-[2-(2-methylphenyl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 79755757
7-(2-hydroxy-2-phenylethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66274471
[2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyphenyl]methanol
CID 107713532
N'-hydroxy-2-[2-(hydroxymethyl)phenoxy]-6-methylpyridine-4-carboximidamide
CID 137013810
4-[4-(2-ethylphenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023296
[2-(6-methylpyridazin-3-yl)oxyphenyl]methanol
CID 107713519
7-[1-hydroxypropan-2-yl(methyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 104553700
7-(4-aminocyclohexyl)oxy-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284368
7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66277717
[2-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxyphenyl]methanol
CID 80948079
[2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyphenyl]methanol
CID 80879243

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107713573) is 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(Oc2ccccc2CO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ORSTTWUFQSWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-14-12(6-11-15-16-13(19)17(8)11)20-10-5-3-2-4-9(10)7-18/h2-6,18H,7H2,1H3,(H,16,19).
What are the key properties of 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 272.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)phenoxy]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107713573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).