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

C18H12F3N7O — CID 171037090

IUPAC(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
SMILESC#Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N7O/c1-2-12-7-13(9-14(8-12)18(19,20)21)17-24-11-28(27-17)6-3-16(29)26-25-15-10-22-4-5-23-15/h1,3-11H,(H,23,25)(H,26,29)/b6-3-
InChIKeyKBYZNDKIDORBCT-UTCJRWHESA-N
MW399.34 g/mol
LogP2.35
Rot. Bonds5

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

(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide (PubChem CID 171037090) has the molecular formula C18H12F3N7O and a molecular weight of 399.34 g/mol. Its IUPAC name is (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
PubChem CID171037090
Molecular FormulaC18H12F3N7O
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Name(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
SMILESC#Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N7O/c1-2-12-7-13(9-14(8-12)18(19,20)21)17-24-11-28(27-17)6-3-16(29)26-25-15-10-22-4-5-23-15/h1,3-11H,(H,23,25)(H,26,29)/b6-3-
InChIKeyKBYZNDKIDORBCT-UTCJRWHESA-N
XLogP2.35
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Selinexor
CID 71481097
Verdinexor
CID 71492799
Kpt-330, (E)-
CID 71493320
KPT330Selinexor
CID 77987108
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
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide;4-N-(2-phenylcyclopropyl)cyclohexane-1,4-diamine
CID 168432491
(3S)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-yl-3-sulfanylpropanehydrazide
CID 177693139
(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-yl-3-sulfanylpropanehydrazide
CID 177693141
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-methyl-N'-(pyridin-2-yl)acrylohydrazide
CID 71492984
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-pyrazin-2-ylprop-2-enehydrazide
CID 71492985

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide (CID 171037090) is (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide is C#Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide?
The InChIKey is KBYZNDKIDORBCT-UTCJRWHESA-N. The full InChI is InChI=1S/C18H12F3N7O/c1-2-12-7-13(9-14(8-12)18(19,20)21)17-24-11-28(27-17)6-3-16(29)26-25-15-10-22-4-5-23-15/h1,3-11H,(H,23,25)(H,26,29)/b6-3-.
What are the key properties of (Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide?
(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide has a molecular weight of 399.34 g/mol, XLogP of 2.35, 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-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 171037090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).