2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone

C23H18F2N4O2S — CID 35774041

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-22(25)31-19-8-6-17(7-9-19)20(30)15-32-23-28-27-21(18-10-12-26-13-11-18)29(23)14-16-4-2-1-3-5-16/h1-13,22H,14-15H2
InChIKeySPTFFVDRLOKUDA-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.96
Rot. Bonds9

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone (PubChem CID 35774041) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
PubChem CID35774041
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H18F2N4O2S/c24-22(25)31-19-8-6-17(7-9-19)20(30)15-32-23-28-27-21(18-10-12-26-13-11-18)29(23)14-16-4-2-1-3-5-16/h1-13,22H,14-15H2
InChIKeySPTFFVDRLOKUDA-UHFFFAOYSA-N
XLogP4.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 18229403
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 40622770
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 42982906
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 18077394
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone (CID 35774041) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The InChIKey is SPTFFVDRLOKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-22(25)31-19-8-6-17(7-9-19)20(30)15-32-23-28-27-21(18-10-12-26-13-11-18)29(23)14-16-4-2-1-3-5-16/h1-13,22H,14-15H2.
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone has a molecular weight of 452.49 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 35774041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).