(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide

C21H13F6N7O — CID 71493152

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnc2ccccc2n1
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)/b6-5-
InChIKeyHEDCILIVHIGHMU-WAYWQWQTSA-N
MW493.37 g/mol
LogP4.54
Rot. Bonds5

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (PubChem CID 71493152) has the molecular formula C21H13F6N7O and a molecular weight of 493.37 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
PubChem CID71493152
Molecular FormulaC21H13F6N7O
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnc2ccccc2n1
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)/b6-5-
InChIKeyHEDCILIVHIGHMU-WAYWQWQTSA-N
XLogP4.54
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (CID 71493152) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnc2ccccc2n1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The InChIKey is HEDCILIVHIGHMU-WAYWQWQTSA-N. 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)/b6-5-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide has a molecular weight of 493.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N'-quinoxalin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 71493152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).