2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol

C19H18F3N3OS2 — CID 78894735

IUPAC2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3OS2/c20-19(21,22)13-5-3-12(4-6-13)16(26)11-28-18-24-23-17(25(18)14-7-8-14)10-15-2-1-9-27-15/h1-6,9,14,16,26H,7-8,10-11H2
InChIKeyPDTGROBCOJXNHP-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.11
Rot. Bonds7

About 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 78894735) has the molecular formula C19H18F3N3OS2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID78894735
Molecular FormulaC19H18F3N3OS2
Molecular Weight425.50 g/mol
Exact Mass425.08
IUPAC Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3OS2/c20-19(21,22)13-5-3-12(4-6-13)16(26)11-28-18-24-23-17(25(18)14-7-8-14)10-15-2-1-9-27-15/h1-6,9,14,16,26H,7-8,10-11H2
InChIKeyPDTGROBCOJXNHP-UHFFFAOYSA-N
XLogP5.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 78894735) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol is OC(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is PDTGROBCOJXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS2/c20-19(21,22)13-5-3-12(4-6-13)16(26)11-28-18-24-23-17(25(18)14-7-8-14)10-15-2-1-9-27-15/h1-6,9,14,16,26H,7-8,10-11H2.
What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol?
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 425.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 78894735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).