2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

C20H19F3N4OS — CID 16518801

IUPAC2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1
InChIInChI=1S/C20H19F3N4OS/c1-12-7-9-14(10-8-12)17-25-26-19(27(17)3)29-13(2)18(28)24-16-6-4-5-15(11-16)20(21,22)23/h4-11,13H,1-3H3,(H,24,28)
InChIKeyJJFZEMABVOGVMW-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.93
Rot. Bonds5

About 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 16518801) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID16518801
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1
InChIInChI=1S/C20H19F3N4OS/c1-12-7-9-14(10-8-12)17-25-26-19(27(17)3)29-13(2)18(28)24-16-6-4-5-15(11-16)20(21,22)23/h4-11,13H,1-3H3,(H,24,28)
InChIKeyJJFZEMABVOGVMW-UHFFFAOYSA-N
XLogP4.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7895309
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 18231194
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8935025
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7814206
2-(1-methyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16525334
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
(2R)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 2105871
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3548905

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 16518801) is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is Cc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JJFZEMABVOGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c1-12-7-9-14(10-8-12)17-25-26-19(27(17)3)29-13(2)18(28)24-16-6-4-5-15(11-16)20(21,22)23/h4-11,13H,1-3H3,(H,24,28).
What are the key properties of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 420.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16518801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).