5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18N4O2 — CID 134439460

IUPAC5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cccc(Oc3ccccc3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C20H18N4O2/c1-13(2)17-18(23-20-21-12-22-24(20)19(17)25)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,23)
InChIKeyWGEQRDHYGTVLMS-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds4

About 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439460) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439460
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cccc(Oc3ccccc3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C20H18N4O2/c1-13(2)17-18(23-20-21-12-22-24(20)19(17)25)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,23)
InChIKeyWGEQRDHYGTVLMS-UHFFFAOYSA-N
XLogP4.00
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439460) is 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1c(-c2cccc(Oc3ccccc3)c2)nc2nc[nH]n2c1=O.
What is the InChIKey of 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WGEQRDHYGTVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13(2)17-18(23-20-21-12-22-24(20)19(17)25)14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-13H,1-2H3,(H,21,22,23).
What are the key properties of 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenoxyphenyl)-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).