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

C18H15F3N6O — CID 90349257

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N6O/c1-12-8-13(10-14(9-12)18(19,20)21)17-23-11-27(26-17)7-5-16(28)25-24-15-4-2-3-6-22-15/h2-11H,1H3,(H,22,24)(H,25,28)/b7-5-
InChIKeyGRFBKCHJJWQMTM-ALCCZGGFSA-N
MW388.35 g/mol
LogP3.28
Rot. Bonds5

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

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide (PubChem CID 90349257) has the molecular formula C18H15F3N6O and a molecular weight of 388.35 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
PubChem CID90349257
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N6O/c1-12-8-13(10-14(9-12)18(19,20)21)17-23-11-27(26-17)7-5-16(28)25-24-15-4-2-3-6-22-15/h2-11H,1H3,(H,22,24)(H,25,28)/b7-5-
InChIKeyGRFBKCHJJWQMTM-ALCCZGGFSA-N
XLogP3.28
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-pyridin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide (CID 90349257) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-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'-pyridin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NNc3ccccn3)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'-pyridin-2-ylprop-2-enehydrazide?
The InChIKey is GRFBKCHJJWQMTM-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H15F3N6O/c1-12-8-13(10-14(9-12)18(19,20)21)17-23-11-27(26-17)7-5-16(28)25-24-15-4-2-3-6-22-15/h2-11H,1H3,(H,22,24)(H,25,28)/b7-5-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide has a molecular weight of 388.35 g/mol, XLogP of 3.28, 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-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 90349257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).