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

C17H13F3N4O5S — CID 156565733

IUPACN-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1n[nH]c(S(=O)(=O)NC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H13F3N4O5S/c1-28-12-8-4-2-6-10(12)14-21-16(23-22-14)30(26,27)24-15(25)11-7-3-5-9-13(11)29-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyHOUSBVQAZVBTDF-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.50
Rot. Bonds6

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

N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156565733) has the molecular formula C17H13F3N4O5S and a molecular weight of 442.38 g/mol. Its IUPAC name is N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide
PubChem CID156565733
Molecular FormulaC17H13F3N4O5S
Molecular Weight442.38 g/mol
Exact Mass442.06
IUPAC NameN-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccccc1-c1n[nH]c(S(=O)(=O)NC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H13F3N4O5S/c1-28-12-8-4-2-6-10(12)14-21-16(23-22-14)30(26,27)24-15(25)11-7-3-5-9-13(11)29-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23)
InChIKeyHOUSBVQAZVBTDF-UHFFFAOYSA-N
XLogP2.50
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide (CID 156565733) is N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide is COc1ccccc1-c1n[nH]c(S(=O)(=O)NC(=O)c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is HOUSBVQAZVBTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O5S/c1-28-12-8-4-2-6-10(12)14-21-16(23-22-14)30(26,27)24-15(25)11-7-3-5-9-13(11)29-17(18,19)20/h2-9H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide?
N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 442.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]sulfonyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156565733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).