N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide

C23H19FN4OS — CID 1018319

IUPACN-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
SMILESCn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H19FN4OS/c1-28-21(26-27-23(28)30-15-16-8-3-2-4-9-16)17-10-7-11-18(14-17)25-22(29)19-12-5-6-13-20(19)24/h2-14H,15H2,1H3,(H,25,29)
InChIKeyVEKHVDSYRVZODL-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.17
Rot. Bonds6

About N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide

N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide (PubChem CID 1018319) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
PubChem CID1018319
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC NameN-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
SMILESCn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C23H19FN4OS/c1-28-21(26-27-23(28)30-15-16-8-3-2-4-9-16)17-10-7-11-18(14-17)25-22(29)19-12-5-6-13-20(19)24/h2-14H,15H2,1H3,(H,25,29)
InChIKeyVEKHVDSYRVZODL-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide (CID 1018319) is N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide is Cn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide?
The InChIKey is VEKHVDSYRVZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-28-21(26-27-23(28)30-15-16-8-3-2-4-9-16)17-10-7-11-18(14-17)25-22(29)19-12-5-6-13-20(19)24/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide?
N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide has a molecular weight of 418.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 1018319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).