2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H15F3N4O2S — CID 87516340

IUPAC2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-8-4-7-13(10-14)18(30)15-11-17(28)27-19(24-15)25-16(26-27)9-12-5-2-1-3-6-12/h1-8,10-11,18,30H,9H2,(H,24,25,26)
InChIKeyXMHDCNHUWMNFDS-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.93
Rot. Bonds5

About 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 87516340) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID87516340
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(S)c2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-8-4-7-13(10-14)18(30)15-11-17(28)27-19(24-15)25-16(26-27)9-12-5-2-1-3-6-12/h1-8,10-11,18,30H,9H2,(H,24,25,26)
InChIKeyXMHDCNHUWMNFDS-UHFFFAOYSA-N
XLogP3.93
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.93
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-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 87516340) is 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(S)c2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XMHDCNHUWMNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c21-20(22,23)29-14-8-4-7-13(10-14)18(30)15-11-17(28)27-19(24-15)25-16(26-27)9-12-5-2-1-3-6-12/h1-8,10-11,18,30H,9H2,(H,24,25,26).
What are the key properties of 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 432.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[sulfanyl-[3-(trifluoromethoxy)phenyl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 87516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).