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

C25H21F3N4OS2 — CID 3665904

IUPAC2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS2/c1-17-8-7-9-18(14-17)32-22(15-34-19-10-3-2-4-11-19)30-31-24(32)35-16-23(33)29-21-13-6-5-12-20(21)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)
InChIKeyUEMIWXNKJNRQFI-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.62
Rot. Bonds8

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

2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3665904) has the molecular formula C25H21F3N4OS2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3665904
Molecular FormulaC25H21F3N4OS2
Molecular Weight514.60 g/mol
Exact Mass514.11
IUPAC Name2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4OS2/c1-17-8-7-9-18(14-17)32-22(15-34-19-10-3-2-4-11-19)30-31-24(32)35-16-23(33)29-21-13-6-5-12-20(21)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33)
InChIKeyUEMIWXNKJNRQFI-UHFFFAOYSA-N
XLogP6.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3665904) is 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UEMIWXNKJNRQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS2/c1-17-8-7-9-18(14-17)32-22(15-34-19-10-3-2-4-11-19)30-31-24(32)35-16-23(33)29-21-13-6-5-12-20(21)25(26,27)28/h2-14H,15-16H2,1H3,(H,29,33).
What are the key properties of 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 514.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3665904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).