N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C20H20F3N5OS — CID 3287506

IUPACN-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(Sc2ccc(C(F)(F)F)cn2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20F3N5OS/c1-12-4-6-16(10-13(12)2)28-17(8-9-24-14(3)29)26-27-19(28)30-18-7-5-15(11-25-18)20(21,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,24,29)
InChIKeyLURFDJIZISSMIF-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.13
Rot. Bonds6

About N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3287506) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID3287506
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(Sc2ccc(C(F)(F)F)cn2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H20F3N5OS/c1-12-4-6-16(10-13(12)2)28-17(8-9-24-14(3)29)26-27-19(28)30-18-7-5-15(11-25-18)20(21,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,24,29)
InChIKeyLURFDJIZISSMIF-UHFFFAOYSA-N
XLogP4.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide with MolForge

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
CID 4215434
N-[3-[4-(4-iodophenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3263913
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3444969
N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 154512497
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3396382
N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3511775
N-[2-[4-(3,4-dimethylphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4244263
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
CID 5110930
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3522556
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3287506) is N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(Sc2ccc(C(F)(F)F)cn2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is LURFDJIZISSMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-12-4-6-16(10-13(12)2)28-17(8-9-24-14(3)29)26-27-19(28)30-18-7-5-15(11-25-18)20(21,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,24,29).
What are the key properties of N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 435.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dimethylphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3287506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).