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

C20H18F4N4OS — CID 121237836

IUPACN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyWAMHSAKMZVUOGV-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.76
Rot. Bonds6

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 121237836) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
PubChem CID121237836
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyWAMHSAKMZVUOGV-UHFFFAOYSA-N
XLogP4.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
CID 121304428
CID 121304428
N-benzyl-2-[(4-ethyl-5-{[(4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1022006
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2954595
2-fluoro-N-[1-(4-methyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2977048
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (CID 121237836) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C.
What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is WAMHSAKMZVUOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29).
What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 438.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 121237836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).