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

C21H16F3N7O — CID 90349265

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N7O/c1-13-8-14(10-15(9-13)21(22,23)24)20-26-12-31(30-20)7-6-19(32)29-28-18-11-25-16-4-2-3-5-17(16)27-18/h2-12H,1H3,(H,27,28)(H,29,32)/b7-6-
InChIKeyRDCYELYBZPMSIU-SREVYHEPSA-N
MW439.40 g/mol
LogP3.83
Rot. Bonds5

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

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (PubChem CID 90349265) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
PubChem CID90349265
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N7O/c1-13-8-14(10-15(9-13)21(22,23)24)20-26-12-31(30-20)7-6-19(32)29-28-18-11-25-16-4-2-3-5-17(16)27-18/h2-12H,1H3,(H,27,28)(H,29,32)/b7-6-
InChIKeyRDCYELYBZPMSIU-SREVYHEPSA-N
XLogP3.83
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.83
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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (CID 90349265) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
The InChIKey is RDCYELYBZPMSIU-SREVYHEPSA-N. The full InChI is InChI=1S/C21H16F3N7O/c1-13-8-14(10-15(9-13)21(22,23)24)20-26-12-31(30-20)7-6-19(32)29-28-18-11-25-16-4-2-3-5-17(16)27-18/h2-12H,1H3,(H,27,28)(H,29,32)/b7-6-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide has a molecular weight of 439.40 g/mol, XLogP of 3.83, 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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 90349265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).