(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate

C17H12F4N4O2 — CID 166006320

IUPAC(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate
SMILESCn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C17H12F4N4O2/c1-24-10-25(9-22-24)23-16(26)12-4-7-14(15(18)8-12)11-2-5-13(6-3-11)27-17(19,20)21/h2-10H,1H3
InChIKeyXSBBDHZFINVBJV-UHFFFAOYSA-N
MW380.30 g/mol
LogP1.98
Rot. Bonds4

About (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate

(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate (PubChem CID 166006320) has the molecular formula C17H12F4N4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate
PubChem CID166006320
Molecular FormulaC17H12F4N4O2
Molecular Weight380.30 g/mol
Exact Mass380.09
IUPAC Name(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate
SMILESCn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2)cn1
InChIInChI=1S/C17H12F4N4O2/c1-24-10-25(9-22-24)23-16(26)12-4-7-14(15(18)8-12)11-2-5-13(6-3-11)27-17(19,20)21/h2-10H,1H3
InChIKeyXSBBDHZFINVBJV-UHFFFAOYSA-N
XLogP1.98
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
CID 166006163
N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate
CID 167661997
N-pyridin-1-ium-1-yl-4-[4-(trifluoromethoxy)phenoxy]benzenecarboximidate
CID 167534927
4-fluoro-2-[4-(trifluoromethoxy)phenyl]phenol
CID 134630076
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate?
The IUPAC name of (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate (CID 166006320) is (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate.
What is the SMILES notation for (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate?
The canonical SMILES for (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate is Cn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)F)cc3)c(F)c2)cn1.
What is the InChIKey of (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate?
The InChIKey is XSBBDHZFINVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2/c1-24-10-25(9-22-24)23-16(26)12-4-7-14(15(18)8-12)11-2-5-13(6-3-11)27-17(19,20)21/h2-10H,1H3.
What are the key properties of (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate?
(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate has a molecular weight of 380.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate is sourced from PubChem (CID 166006320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).