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

C18H17F3N4O2S2 — CID 38259269

IUPACN-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H17F3N4O2S2/c1-24(11-12-5-2-3-6-13(12)27-18(19,20)21)15(26)8-9-25-16(22-23-17(25)28)14-7-4-10-29-14/h2-7,10H,8-9,11H2,1H3,(H,23,28)
InChIKeyOSFKLOXWNPSGRJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.62
Rot. Bonds7

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

N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 38259269) has the molecular formula C18H17F3N4O2S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID38259269
Molecular FormulaC18H17F3N4O2S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC NameN-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C18H17F3N4O2S2/c1-24(11-12-5-2-3-6-13(12)27-18(19,20)21)15(26)8-9-25-16(22-23-17(25)28)14-7-4-10-29-14/h2-7,10H,8-9,11H2,1H3,(H,23,28)
InChIKeyOSFKLOXWNPSGRJ-UHFFFAOYSA-N
XLogP4.62
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 38259269) is N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is OSFKLOXWNPSGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S2/c1-24(11-12-5-2-3-6-13(12)27-18(19,20)21)15(26)8-9-25-16(22-23-17(25)28)14-7-4-10-29-14/h2-7,10H,8-9,11H2,1H3,(H,23,28).
What are the key properties of N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 442.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 38259269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).