N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

C19H15F6N4O2+ — CID 166006308

IUPACN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCCn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C19H14F6N4O2/c1-2-28-10-29(9-26-28)27-17(30)12-7-14(20)16(15(21)8-12)11-3-5-13(6-4-11)31-19(24,25)18(22)23/h3-10,18H,2H2,1H3/p+1
InChIKeyFTCXFLQWENTPFD-UHFFFAOYSA-O
MW445.34 g/mol
LogP3.76
Rot. Bonds7

About N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide

N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (PubChem CID 166006308) has the molecular formula C19H15F6N4O2+ and a molecular weight of 445.34 g/mol. Its IUPAC name is N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
PubChem CID166006308
Molecular FormulaC19H15F6N4O2+
Molecular Weight445.34 g/mol
Exact Mass445.11
IUPAC NameN-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
SMILESCCn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C19H14F6N4O2/c1-2-28-10-29(9-26-28)27-17(30)12-7-14(20)16(15(21)8-12)11-3-5-13(6-4-11)31-19(24,25)18(22)23/h3-10,18H,2H2,1H3/p+1
InChIKeyFTCXFLQWENTPFD-UHFFFAOYSA-O
XLogP3.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.76
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)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The IUPAC name of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide (CID 166006308) is N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-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)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The canonical SMILES for N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is CCn1c[n+](NC(=O)c2cc(F)c(-c3ccc(OC(F)(F)C(F)F)cc3)c(F)c2)cn1.
What is the InChIKey of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
The InChIKey is FTCXFLQWENTPFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14F6N4O2/c1-2-28-10-29(9-26-28)27-17(30)12-7-14(20)16(15(21)8-12)11-3-5-13(6-4-11)31-19(24,25)18(22)23/h3-10,18H,2H2,1H3/p+1.
What are the key properties of N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide?
N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide has a molecular weight of 445.34 g/mol, XLogP of 3.76, 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)-3,5-difluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 166006308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).