5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H12N4O2 — CID 3162790

IUPAC5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C)nc3n2)cc1
InChIInChI=1S/C13H12N4O2/c1-8-14-13-15-11(7-12(18)17(13)16-8)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,14,15,16)
InChIKeyHECRMPAEMVMUBK-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.40
Rot. Bonds2

About 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3162790) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3162790
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C)nc3n2)cc1
InChIInChI=1S/C13H12N4O2/c1-8-14-13-15-11(7-12(18)17(13)16-8)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,14,15,16)
InChIKeyHECRMPAEMVMUBK-UHFFFAOYSA-N
XLogP1.40
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3162790) is 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2cc(=O)n3[nH]c(C)nc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HECRMPAEMVMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-14-13-15-11(7-12(18)17(13)16-8)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 256.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3162790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).