2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

C17H12ClF2N3O2S — CID 7982240

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C17H12ClF2N3O2S/c1-25-15-5-3-10(18)7-11(15)16-21-17(23-22-16)26-8-14(24)9-2-4-12(19)13(20)6-9/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyZTVMCCAFHNYWDW-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.39
Rot. Bonds6

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (PubChem CID 7982240) has the molecular formula C17H12ClF2N3O2S and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
PubChem CID7982240
Molecular FormulaC17H12ClF2N3O2S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C17H12ClF2N3O2S/c1-25-15-5-3-10(18)7-11(15)16-21-17(23-22-16)26-8-14(24)9-2-4-12(19)13(20)6-9/h2-7H,8H2,1H3,(H,21,22,23)
InChIKeyZTVMCCAFHNYWDW-UHFFFAOYSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone (CID 7982240) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The InChIKey is ZTVMCCAFHNYWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O2S/c1-25-15-5-3-10(18)7-11(15)16-21-17(23-22-16)26-8-14(24)9-2-4-12(19)13(20)6-9/h2-7H,8H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone has a molecular weight of 395.82 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 7982240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).