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

C19H16F4N6O — CID 118674419

IUPAC2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESC=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)C(=O)NNc1ccccn1
InChIInChI=1S/C19H16F4N6O/c1-12(18(30)27-26-16-4-2-3-5-24-16)10-29-11-25-17(28-29)14-6-13(9-20)7-15(8-14)19(21,22)23/h2-8,11H,1,9-10H2,(H,24,26)(H,27,30)
InChIKeyQSCPYZMNVFIHNX-UHFFFAOYSA-N
MW420.37 g/mol
LogP3.53
Rot. Bonds7

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

2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide (PubChem CID 118674419) has the molecular formula C19H16F4N6O and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide
PubChem CID118674419
Molecular FormulaC19H16F4N6O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESC=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)C(=O)NNc1ccccn1
InChIInChI=1S/C19H16F4N6O/c1-12(18(30)27-26-16-4-2-3-5-24-16)10-29-11-25-17(28-29)14-6-13(9-20)7-15(8-14)19(21,22)23/h2-8,11H,1,9-10H2,(H,24,26)(H,27,30)
InChIKeyQSCPYZMNVFIHNX-UHFFFAOYSA-N
XLogP3.53
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.53
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 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide?
The IUPAC name of 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide (CID 118674419) is 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide.
What is the SMILES notation for 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide?
The canonical SMILES for 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide is C=C(Cn1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)C(=O)NNc1ccccn1.
What is the InChIKey of 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide?
The InChIKey is QSCPYZMNVFIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O/c1-12(18(30)27-26-16-4-2-3-5-24-16)10-29-11-25-17(28-29)14-6-13(9-20)7-15(8-14)19(21,22)23/h2-8,11H,1,9-10H2,(H,24,26)(H,27,30).
What are the key properties of 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide?
2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide has a molecular weight of 420.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 118674419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).