N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide

C11H9F3N4O2 — CID 174872531

IUPACN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide
SMILESCc1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-6-15-10(18-17-6)16-9(19)7-4-2-3-5-8(7)20-11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyPGHQIZLDNCEFOX-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.26
Rot. Bonds3

About N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide

N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide (PubChem CID 174872531) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide
PubChem CID174872531
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide
SMILESCc1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-6-15-10(18-17-6)16-9(19)7-4-2-3-5-8(7)20-11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyPGHQIZLDNCEFOX-UHFFFAOYSA-N
XLogP2.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide (CID 174872531) is N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide is Cc1nc(NC(=O)c2ccccc2OC(F)(F)F)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide?
The InChIKey is PGHQIZLDNCEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-6-15-10(18-17-6)16-9(19)7-4-2-3-5-8(7)20-11(12,13)14/h2-5H,1H3,(H2,15,16,17,18,19).
What are the key properties of N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide?
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide has a molecular weight of 286.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 174872531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).