3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

C18H15F3N4OS — CID 5203158

IUPAC3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3N4OS/c1-11-4-2-5-12(8-11)16(26)22-10-15-23-24-17(27)25(15)14-7-3-6-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27)
InChIKeyZZOQKPYIIMPDBM-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.19
Rot. Bonds4

About 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5203158) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5203158
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC Name3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H15F3N4OS/c1-11-4-2-5-12(8-11)16(26)22-10-15-23-24-17(27)25(15)14-7-3-6-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27)
InChIKeyZZOQKPYIIMPDBM-UHFFFAOYSA-N
XLogP4.19
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 5203158) is 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(C(=O)NCc2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is ZZOQKPYIIMPDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-11-4-2-5-12(8-11)16(26)22-10-15-23-24-17(27)25(15)14-7-3-6-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27).
What are the key properties of 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide?
3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 392.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5203158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).