2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C25H20N4O2S — CID 87516398

IUPAC2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-23-16-21(26-25-27-22(28-29(23)25)15-17-7-3-1-4-8-17)24(32)18-11-13-20(14-12-18)31-19-9-5-2-6-10-19/h1-14,16,24,32H,15H2,(H,26,27,28)
InChIKeyXRJXLZZYWQGARJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.82
Rot. Bonds6

About 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 87516398) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID87516398
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-23-16-21(26-25-27-22(28-29(23)25)15-17-7-3-1-4-8-17)24(32)18-11-13-20(14-12-18)31-19-9-5-2-6-10-19/h1-14,16,24,32H,15H2,(H,26,27,28)
InChIKeyXRJXLZZYWQGARJ-UHFFFAOYSA-N
XLogP4.82
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 87516398) is 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(S)c2ccc(Oc3ccccc3)cc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XRJXLZZYWQGARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-23-16-21(26-25-27-22(28-29(23)25)15-17-7-3-1-4-8-17)24(32)18-11-13-20(14-12-18)31-19-9-5-2-6-10-19/h1-14,16,24,32H,15H2,(H,26,27,28).
What are the key properties of 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(4-phenoxyphenyl)-sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87516398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).