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

C18H18F2N4OS — CID 24958936

IUPAC2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(C3CCCCC3)[nH]n12
InChIInChI=1S/C18H18F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,21,22,23)
InChIKeyWGFNLGFNYRSAPR-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.04
Rot. Bonds4

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

2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 24958936) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID24958936
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2cccc(F)c2F)nc2nc(C3CCCCC3)[nH]n12
InChIInChI=1S/C18H18F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,21,22,23)
InChIKeyWGFNLGFNYRSAPR-UHFFFAOYSA-N
XLogP4.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 24958936) is 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2cccc(F)c2F)nc2nc(C3CCCCC3)[nH]n12.
What is the InChIKey of 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WGFNLGFNYRSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c19-13-7-4-8-14(16(13)20)26-10-12-9-15(25)24-18(21-12)22-17(23-24)11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,21,22,23).
What are the key properties of 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 376.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[(2,3-difluorophenyl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24958936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).