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

C18H15F3N4OS — CID 3266295

IUPACN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)n[nH]c2=S)c1
InChIInChI=1S/C18H15F3N4OS/c1-11-5-4-6-12(9-11)25-15(23-24-17(25)27)10-22-16(26)13-7-2-3-8-14(13)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27)
InChIKeySOHFSCDHVQHNCK-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.19
Rot. Bonds4

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

N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 3266295) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID3266295
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC NameN-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)n[nH]c2=S)c1
InChIInChI=1S/C18H15F3N4OS/c1-11-5-4-6-12(9-11)25-15(23-24-17(25)27)10-22-16(26)13-7-2-3-8-14(13)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27)
InChIKeySOHFSCDHVQHNCK-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 N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 3266295) is N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is Cc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)n[nH]c2=S)c1.
What is the InChIKey of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is SOHFSCDHVQHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-11-5-4-6-12(9-11)25-15(23-24-17(25)27)10-22-16(26)13-7-2-3-8-14(13)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)(H,24,27).
What are the key properties of N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)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 N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 3266295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).