[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium

C21H14F6N7O+ — CID 156875093

IUPAC[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH2+]c1cnc2ccccc2n1
InChIInChI=1S/C21H13F6N7O/c22-20(23,24)13-7-12(8-14(9-13)21(25,26)27)19-29-11-34(33-19)6-5-18(35)32-31-17-10-28-15-3-1-2-4-16(15)30-17/h1-11H,(H,30,31)(H,32,35)/p+1/b6-5-
InChIKeyHEDCILIVHIGHMU-WAYWQWQTSA-O
MW494.38 g/mol
LogP3.32
Rot. Bonds5

About [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium

[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium (PubChem CID 156875093) has the molecular formula C21H14F6N7O+ and a molecular weight of 494.38 g/mol. Its IUPAC name is [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium.

Molecular Properties

Compound Name[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium
PubChem CID156875093
Molecular FormulaC21H14F6N7O+
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH2+]c1cnc2ccccc2n1
InChIInChI=1S/C21H13F6N7O/c22-20(23,24)13-7-12(8-14(9-13)21(25,26)27)19-29-11-34(33-19)6-5-18(35)32-31-17-10-28-15-3-1-2-4-16(15)30-17/h1-11H,(H,30,31)(H,32,35)/p+1/b6-5-
InChIKeyHEDCILIVHIGHMU-WAYWQWQTSA-O
XLogP3.32
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Selinexor
CID 71481097
Verdinexor
CID 71492799
Kpt-330, (E)-
CID 71493320
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]acetamide
CID 71699927
KPT330Selinexor
CID 77987108
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]acetamide
CID 50915989
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]propanamide
CID 71699928
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-N'-(pyrazin-2-yl)acrylohydrazide
CID 117613734
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-N'-(pyridin-2-yl)acrylohydrazide
CID 117613861
Selinexor, bound form
CID 155136071
N-[3-[6-[3-(trifluoromethyl) phenyl]imidazo [1,2-b]pyridazin-3-yl]phenyl] acetamide
CID 126672844
(E)-N'-Acetyl-1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazine-6-carbohydrazonamide
CID 67773539

Frequently Asked Questions

What is the IUPAC name of [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium?
The IUPAC name of [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium (CID 156875093) is [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium.
What is the SMILES notation for [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium?
The canonical SMILES for [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[NH2+]c1cnc2ccccc2n1.
What is the InChIKey of [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium?
The InChIKey is HEDCILIVHIGHMU-WAYWQWQTSA-O. The full InChI is InChI=1S/C21H13F6N7O/c22-20(23,24)13-7-12(8-14(9-13)21(25,26)27)19-29-11-34(33-19)6-5-18(35)32-31-17-10-28-15-3-1-2-4-16(15)30-17/h1-11H,(H,30,31)(H,32,35)/p+1/b6-5-.
What are the key properties of [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium?
[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium has a molecular weight of 494.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]-quinoxalin-2-ylazanium is sourced from PubChem (CID 156875093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).