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

C18H16ClFN4OS — CID 2209961

IUPACN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClFN4OS/c1-24-16(10-21-17(25)14-4-2-3-5-15(14)20)22-23-18(24)26-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyVWRSRYLDQQLFLR-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.83
Rot. Bonds6

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

N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 2209961) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID2209961
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC NameN-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClFN4OS/c1-24-16(10-21-17(25)14-4-2-3-5-15(14)20)22-23-18(24)26-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyVWRSRYLDQQLFLR-UHFFFAOYSA-N
XLogP3.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 2209961) is N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is VWRSRYLDQQLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-24-16(10-21-17(25)14-4-2-3-5-15(14)20)22-23-18(24)26-11-12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 390.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 2209961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).