N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide

C17H13F3N4O3S — CID 156574694

IUPACN-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C17H13F3N4O3S/c1-26-12-8-4-2-6-10(12)14-21-16(23-22-14)28-24-15(25)11-7-3-5-9-13(11)27-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyVIBGXBRJGCWOAD-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.82
Rot. Bonds6

About N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide

N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156574694) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide
PubChem CID156574694
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC NameN-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C17H13F3N4O3S/c1-26-12-8-4-2-6-10(12)14-21-16(23-22-14)28-24-15(25)11-7-3-5-9-13(11)27-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyVIBGXBRJGCWOAD-UHFFFAOYSA-N
XLogP3.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 6457970
5-chloro-2-fluoro-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 86980358
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804938
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 78797904
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55646360
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-phenylquinoline-4-carboxamide
CID 55646004
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 41237321
5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole
CID 5301450

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide (CID 156574694) is N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide is COc1ccccc1-c1nc(SNC(=O)c2ccccc2OC(F)(F)F)n[nH]1.
What is the InChIKey of N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is VIBGXBRJGCWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-26-12-8-4-2-6-10(12)14-21-16(23-22-14)28-24-15(25)11-7-3-5-9-13(11)27-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide?
N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 410.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156574694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).