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

C25H20N4O2S — CID 91202255

IUPAC2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(Sc2ccccc2)c2ccc(O)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-19-13-11-18(12-14-19)24(32-20-9-5-2-6-10-20)21-16-23(31)29-25(26-21)27-22(28-29)15-17-7-3-1-4-8-17/h1-14,16,24,30H,15H2,(H,26,27,28)
InChIKeyFGASPAGBJNLVCG-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.60
Rot. Bonds6

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

2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91202255) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91202255
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(Sc2ccccc2)c2ccc(O)cc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H20N4O2S/c30-19-13-11-18(12-14-19)24(32-20-9-5-2-6-10-20)21-16-23(31)29-25(26-21)27-22(28-29)15-17-7-3-1-4-8-17/h1-14,16,24,30H,15H2,(H,26,27,28)
InChIKeyFGASPAGBJNLVCG-UHFFFAOYSA-N
XLogP4.60
TPSA83.28 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 ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-5-[(4-phenoxyphenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 24959667

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91202255) is 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(Sc2ccccc2)c2ccc(O)cc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FGASPAGBJNLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c30-19-13-11-18(12-14-19)24(32-20-9-5-2-6-10-20)21-16-23(31)29-25(26-21)27-22(28-29)15-17-7-3-1-4-8-17/h1-14,16,24,30H,15H2,(H,26,27,28).
What are the key properties of 2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(4-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.53 g/mol, XLogP of 4.60, 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-hydroxyphenyl)-phenylsulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91202255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).