2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C20H18F4N4OS — CID 18552988

IUPAC2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F4N4OS/c1-2-10-30-19-27-26-17(12-25-18(29)15-8-3-4-9-16(15)21)28(19)14-7-5-6-13(11-14)20(22,23)24/h3-9,11H,2,10,12H2,1H3,(H,25,29)
InChIKeyFTVUBRLEWZYXFA-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.86
Rot. Bonds7

About 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 18552988) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID18552988
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F4N4OS/c1-2-10-30-19-27-26-17(12-25-18(29)15-8-3-4-9-16(15)21)28(19)14-7-5-6-13(11-14)20(22,23)24/h3-9,11H,2,10,12H2,1H3,(H,25,29)
InChIKeyFTVUBRLEWZYXFA-UHFFFAOYSA-N
XLogP4.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
2-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910759
N-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzamide
CID 40826959
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
diethyl 5-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052902
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910720
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 18552988) is 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is CCCSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is FTVUBRLEWZYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c1-2-10-30-19-27-26-17(12-25-18(29)15-8-3-4-9-16(15)21)28(19)14-7-5-6-13(11-14)20(22,23)24/h3-9,11H,2,10,12H2,1H3,(H,25,29).
What are the key properties of 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 438.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 18552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).