4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C20H18F3N5O2S — CID 56583093

IUPAC4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H18F3N5O2S/c1-12-2-5-15(17(29)24-10-20(21,22)23)8-16(12)27-18(30)14-6-3-13(4-7-14)9-31-19-25-11-26-28-19/h2-8,11H,9-10H2,1H3,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyOGAYCDLNLKKWIW-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.95
Rot. Bonds7

About 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 56583093) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID56583093
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H18F3N5O2S/c1-12-2-5-15(17(29)24-10-20(21,22)23)8-16(12)27-18(30)14-6-3-13(4-7-14)9-31-19-25-11-26-28-19/h2-8,11H,9-10H2,1H3,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyOGAYCDLNLKKWIW-UHFFFAOYSA-N
XLogP3.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55507813
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56585656
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55972511
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119049978

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 56583093) is 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is OGAYCDLNLKKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-12-2-5-15(17(29)24-10-20(21,22)23)8-16(12)27-18(30)14-6-3-13(4-7-14)9-31-19-25-11-26-28-19/h2-8,11H,9-10H2,1H3,(H,24,29)(H,27,30)(H,25,26,28).
What are the key properties of 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 449.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 56583093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).