2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate

C14H14F3N3O2S2 — CID 54519486

IUPAC2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate
SMILESCC(Sc1cn[nH]n1)C(=O)OCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2S2/c1-9(24-12-8-18-20-19-12)13(21)22-6-7-23-11-4-2-10(3-5-11)14(15,16)17/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)
InChIKeyYOTPDMRZBQKYGH-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.64
Rot. Bonds7

About 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate

2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate (PubChem CID 54519486) has the molecular formula C14H14F3N3O2S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate
PubChem CID54519486
Molecular FormulaC14H14F3N3O2S2
Molecular Weight377.41 g/mol
Exact Mass377.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate
SMILESCC(Sc1cn[nH]n1)C(=O)OCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2S2/c1-9(24-12-8-18-20-19-12)13(21)22-6-7-23-11-4-2-10(3-5-11)14(15,16)17/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)
InChIKeyYOTPDMRZBQKYGH-UHFFFAOYSA-N
XLogP3.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate (CID 54519486) is 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate is CC(Sc1cn[nH]n1)C(=O)OCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate?
The InChIKey is YOTPDMRZBQKYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S2/c1-9(24-12-8-18-20-19-12)13(21)22-6-7-23-11-4-2-10(3-5-11)14(15,16)17/h2-5,8-9H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate?
2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate has a molecular weight of 377.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate is sourced from PubChem (CID 54519486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).