2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H14F2N4OS — CID 24958938

IUPAC2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccc(F)c(F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C19H14F2N4OS/c20-15-7-6-14(10-16(15)21)27-11-13-9-18(26)25-19(22-13)23-17(24-25)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,22,23,24)
InChIKeyRTYHUSHGLHXHKH-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.58
Rot. Bonds5

About 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958938) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958938
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2ccc(F)c(F)c2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C19H14F2N4OS/c20-15-7-6-14(10-16(15)21)27-11-13-9-18(26)25-19(22-13)23-17(24-25)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,22,23,24)
InChIKeyRTYHUSHGLHXHKH-UHFFFAOYSA-N
XLogP3.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958938) is 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2ccc(F)c(F)c2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RTYHUSHGLHXHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c20-15-7-6-14(10-16(15)21)27-11-13-9-18(26)25-19(22-13)23-17(24-25)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,22,23,24).
What are the key properties of 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 384.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3,4-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).