6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H17F3N4OS — CID 145061705

IUPAC6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=S(=O)(c1ccccc1)c1ccc2nc(NCc3cccc(C(F)(F)F)c3)nn2c1
InChIInChI=1S/C21H17F3N4OS/c1-30(29,17-8-3-2-4-9-17)18-10-11-19-26-20(27-28(19)14-18)25-13-15-6-5-7-16(12-15)21(22,23)24/h2-12,14H,1,13H2,(H,25,27)
InChIKeyGZMNKRJZGUPHGH-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.49
Rot. Bonds5

About 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 145061705) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID145061705
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=S(=O)(c1ccccc1)c1ccc2nc(NCc3cccc(C(F)(F)F)c3)nn2c1
InChIInChI=1S/C21H17F3N4OS/c1-30(29,17-8-3-2-4-9-17)18-10-11-19-26-20(27-28(19)14-18)25-13-15-6-5-7-16(12-15)21(22,23)24/h2-12,14H,1,13H2,(H,25,27)
InChIKeyGZMNKRJZGUPHGH-UHFFFAOYSA-N
XLogP4.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 121260933
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]benzenesulfonamide
CID 42470959
N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 115372312
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
4-N-benzyl-6-piperidin-1-yl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
CID 23984522
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 155074349
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]ethanesulfonamide
CID 26349972
6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309

Frequently Asked Questions

What is the IUPAC name of 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 145061705) is 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is C=S(=O)(c1ccccc1)c1ccc2nc(NCc3cccc(C(F)(F)F)c3)nn2c1.
What is the InChIKey of 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is GZMNKRJZGUPHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c1-30(29,17-8-3-2-4-9-17)18-10-11-19-26-20(27-28(19)14-18)25-13-15-6-5-7-16(12-15)21(22,23)24/h2-12,14H,1,13H2,(H,25,27).
What are the key properties of 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 430.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylidene-oxo-phenyl-λ6-sulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 145061705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).