N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C23H24F3N5O2S — CID 2946306

IUPACN-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C23H24F3N5O2S/c1-14(2)19(28-21(33)15-8-5-4-6-9-15)20-29-30-22(31(20)3)34-13-18(32)27-17-11-7-10-16(12-17)23(24,25)26/h4-12,14,19H,13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyWRLYRADWVVWUFL-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.69
Rot. Bonds8

About N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 2946306) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID2946306
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C23H24F3N5O2S/c1-14(2)19(28-21(33)15-8-5-4-6-9-15)20-29-30-22(31(20)3)34-13-18(32)27-17-11-7-10-16(12-17)23(24,25)26/h4-12,14,19H,13H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyWRLYRADWVVWUFL-UHFFFAOYSA-N
XLogP4.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361825
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124578992
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1298680
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126365195
N-[1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945719
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126156814
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126360963
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894
4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3260625
N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126168065
4-fluoro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 990224
3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357546

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 2946306) is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is WRLYRADWVVWUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-14(2)19(28-21(33)15-8-5-4-6-9-15)20-29-30-22(31(20)3)34-13-18(32)27-17-11-7-10-16(12-17)23(24,25)26/h4-12,14,19H,13H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 491.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 2946306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).