3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

C18H17F3N4OS2 — CID 16573944

IUPAC3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS2/c1-11(12-4-2-5-13(10-12)18(19,20)21)22-15(26)7-8-25-16(23-24-17(25)27)14-6-3-9-28-14/h2-6,9-11H,7-8H2,1H3,(H,22,26)(H,24,27)
InChIKeyMCRFUXNKTNOAER-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.96
Rot. Bonds6

About 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 16573944) has the molecular formula C18H17F3N4OS2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID16573944
Molecular FormulaC18H17F3N4OS2
Molecular Weight426.49 g/mol
Exact Mass426.08
IUPAC Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCC(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4OS2/c1-11(12-4-2-5-13(10-12)18(19,20)21)22-15(26)7-8-25-16(23-24-17(25)27)14-6-3-9-28-14/h2-6,9-11H,7-8H2,1H3,(H,22,26)(H,24,27)
InChIKeyMCRFUXNKTNOAER-UHFFFAOYSA-N
XLogP4.96
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (CID 16573944) is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is CC(NC(=O)CCn1c(-c2cccs2)n[nH]c1=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is MCRFUXNKTNOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS2/c1-11(12-4-2-5-13(10-12)18(19,20)21)22-15(26)7-8-25-16(23-24-17(25)27)14-6-3-9-28-14/h2-6,9-11H,7-8H2,1H3,(H,22,26)(H,24,27).
What are the key properties of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 426.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 16573944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).