N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C19H17F4N4O2+ — CID 167687613

IUPACN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCCn1c[n+](NC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)cn1
InChIInChI=1S/C19H16F4N4O2/c1-2-26-12-27(11-24-26)25-17(28)15-5-3-13(4-6-15)14-7-9-16(10-8-14)29-19(22,23)18(20)21/h3-12,18H,2H2,1H3/p+1
InChIKeyWLHYXHNISLOSNI-UHFFFAOYSA-O
MW409.36 g/mol
LogP3.48
Rot. Bonds7

About N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 167687613) has the molecular formula C19H17F4N4O2+ and a molecular weight of 409.36 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID167687613
Molecular FormulaC19H17F4N4O2+
Molecular Weight409.36 g/mol
Exact Mass409.13
IUPAC NameN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCCn1c[n+](NC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)cn1
InChIInChI=1S/C19H16F4N4O2/c1-2-26-12-27(11-24-26)25-17(28)15-5-3-13(4-6-15)14-7-9-16(10-8-14)29-19(22,23)18(20)21/h3-12,18H,2H2,1H3/p+1
InChIKeyWLHYXHNISLOSNI-UHFFFAOYSA-O
XLogP3.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 167687613) is N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.
What is the SMILES notation for N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is CCn1c[n+](NC(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)cn1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is WLHYXHNISLOSNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16F4N4O2/c1-2-26-12-27(11-24-26)25-17(28)15-5-3-13(4-6-15)14-7-9-16(10-8-14)29-19(22,23)18(20)21/h3-12,18H,2H2,1H3/p+1.
What are the key properties of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 409.36 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 167687613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).