N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide

C17H14F3N4O+ — CID 166006323

IUPACN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCn1c[n+](NC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cn1
InChIInChI=1S/C17H13F3N4O/c1-23-11-24(10-21-23)22-16(25)14-4-2-3-13(9-14)12-5-7-15(8-6-12)17(18,19)20/h2-11H,1H3/p+1
InChIKeyJLVALSPSKOIGDR-UHFFFAOYSA-O
MW347.32 g/mol
LogP2.78
Rot. Bonds3

About N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide

N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 166006323) has the molecular formula C17H14F3N4O+ and a molecular weight of 347.32 g/mol. Its IUPAC name is N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID166006323
Molecular FormulaC17H14F3N4O+
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC NameN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide
SMILESCn1c[n+](NC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cn1
InChIInChI=1S/C17H13F3N4O/c1-23-11-24(10-21-23)22-16(25)14-4-2-3-13(9-14)12-5-7-15(8-6-12)17(18,19)20/h2-11H,1H3/p+1
InChIKeyJLVALSPSKOIGDR-UHFFFAOYSA-O
XLogP2.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide (CID 166006323) is N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide is Cn1c[n+](NC(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cn1.
What is the InChIKey of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JLVALSPSKOIGDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13F3N4O/c1-23-11-24(10-21-23)22-16(25)14-4-2-3-13(9-14)12-5-7-15(8-6-12)17(18,19)20/h2-11H,1H3/p+1.
What are the key properties of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide?
N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 347.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-3-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166006323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).