(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate

C19H15ClF4N4O2 — CID 166006163

IUPAC(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
SMILESCCn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)c(Cl)c2)cn1
InChIInChI=1S/C19H15ClF4N4O2/c1-2-27-11-28(10-25-27)26-17(29)13-5-8-15(16(20)9-13)12-3-6-14(7-4-12)30-19(23,24)18(21)22/h3-11,18H,2H2,1H3
InChIKeyVJAYZGHWDKVNCX-UHFFFAOYSA-N
MW442.80 g/mol
LogP3.32
Rot. Bonds7

About (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate

(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate (PubChem CID 166006163) has the molecular formula C19H15ClF4N4O2 and a molecular weight of 442.80 g/mol. Its IUPAC name is (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
PubChem CID166006163
Molecular FormulaC19H15ClF4N4O2
Molecular Weight442.80 g/mol
Exact Mass442.08
IUPAC Name(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
SMILESCCn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)c(Cl)c2)cn1
InChIInChI=1S/C19H15ClF4N4O2/c1-2-27-11-28(10-25-27)26-17(29)13-5-8-15(16(20)9-13)12-3-6-14(7-4-12)30-19(23,24)18(21)22/h3-11,18H,2H2,1H3
InChIKeyVJAYZGHWDKVNCX-UHFFFAOYSA-N
XLogP3.32
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.32
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-3-fluoro-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(trifluoromethoxy)phenyl]benzenecarboximidate
CID 166006320
N-pyridazin-1-ium-1-yl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate
CID 167706291
1-chloro-2-methyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 86066300
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008885
2-chloro-N'-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanimidamide
CID 169365366
2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine
CID 139724262
2-chloro-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118999105
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The IUPAC name of (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) is (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate.
What is the SMILES notation for (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The canonical SMILES for (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate is CCn1c[n+](/N=C(\[O-])c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)c(Cl)c2)cn1.
What is the InChIKey of (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
The InChIKey is VJAYZGHWDKVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2/c1-2-27-11-28(10-25-27)26-17(29)13-5-8-15(16(20)9-13)12-3-6-14(7-4-12)30-19(23,24)18(21)22/h3-11,18H,2H2,1H3.
What are the key properties of (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate?
(1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate has a molecular weight of 442.80 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-chloro-N-(1-ethyl-1,2,4-triazol-4-ium-4-yl)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenecarboximidate is sourced from PubChem (CID 166006163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).