N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C18H15F3N4OS — CID 43062908

IUPACN-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCCSc1ccccc1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)14-8-4-5-9-16(14)25-12-15(23-24-25)17(26)22-10-11-27-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,26)
InChIKeyRXWQRVFKGAWNCK-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.81
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 43062908) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID43062908
Molecular FormulaC18H15F3N4OS
Molecular Weight392.41 g/mol
Exact Mass392.09
IUPAC NameN-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCCSc1ccccc1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H15F3N4OS/c19-18(20,21)14-8-4-5-9-16(14)25-12-15(23-24-25)17(26)22-10-11-27-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,26)
InChIKeyRXWQRVFKGAWNCK-UHFFFAOYSA-N
XLogP3.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46438173
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
CID 39917454
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473
N-[2-(aminomethyl)cyclopentyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119605119
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 43062908) is N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(NCCSc1ccccc1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is RXWQRVFKGAWNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c19-18(20,21)14-8-4-5-9-16(14)25-12-15(23-24-25)17(26)22-10-11-27-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,26).
What are the key properties of N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 392.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 43062908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).