2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C18H16F2N4OS — CID 1008006

IUPAC2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C18H16F2N4OS/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)
InChIKeyKBMDZJYIVZXLIC-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.32
Rot. Bonds6

About 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 1008006) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID1008006
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C18H16F2N4OS/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)
InChIKeyKBMDZJYIVZXLIC-UHFFFAOYSA-N
XLogP3.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 1008006) is 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KBMDZJYIVZXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/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 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 374.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 1008006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).