5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole

C16H11F2N5OS — CID 2823080

IUPAC5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2cc(F)cc(F)c2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H11F2N5OS/c1-23-15(10-2-3-13-14(6-10)22-24-21-13)19-20-16(23)25-8-9-4-11(17)7-12(18)5-9/h2-7H,8H2,1H3
InChIKeyZHUATNWTFFMRCK-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.59
Rot. Bonds4

About 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole

5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (PubChem CID 2823080) has the molecular formula C16H11F2N5OS and a molecular weight of 359.36 g/mol. Its IUPAC name is 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
PubChem CID2823080
Molecular FormulaC16H11F2N5OS
Molecular Weight359.36 g/mol
Exact Mass359.07
IUPAC Name5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole
SMILESCn1c(SCc2cc(F)cc(F)c2)nnc1-c1ccc2nonc2c1
InChIInChI=1S/C16H11F2N5OS/c1-23-15(10-2-3-13-14(6-10)22-24-21-13)19-20-16(23)25-8-9-4-11(17)7-12(18)5-9/h2-7H,8H2,1H3
InChIKeyZHUATNWTFFMRCK-UHFFFAOYSA-N
XLogP3.59
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole (CID 2823080) is 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is Cn1c(SCc2cc(F)cc(F)c2)nnc1-c1ccc2nonc2c1.
What is the InChIKey of 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
The InChIKey is ZHUATNWTFFMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5OS/c1-23-15(10-2-3-13-14(6-10)22-24-21-13)19-20-16(23)25-8-9-4-11(17)7-12(18)5-9/h2-7H,8H2,1H3.
What are the key properties of 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole?
5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole has a molecular weight of 359.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,5-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 2823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).