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

C18H14F6N6O — CID 170121495

IUPAC(Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESO=C(/C=C\N1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)NNc1ccccn1
InChIInChI=1S/C18H14F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10,16,29H,(H,25,27)(H,28,31)/b6-4-
InChIKeyDVFOLRMBZSNTOK-XQRVVYSFSA-N
MW444.34 g/mol
LogP3.62
Rot. Bonds5

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

(Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide (PubChem CID 170121495) has the molecular formula C18H14F6N6O and a molecular weight of 444.34 g/mol. Its IUPAC name is (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide
PubChem CID170121495
Molecular FormulaC18H14F6N6O
Molecular Weight444.34 g/mol
Exact Mass444.11
IUPAC Name(Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide
SMILESO=C(/C=C\N1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)NNc1ccccn1
InChIInChI=1S/C18H14F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10,16,29H,(H,25,27)(H,28,31)/b6-4-
InChIKeyDVFOLRMBZSNTOK-XQRVVYSFSA-N
XLogP3.62
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
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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Related Compounds

bis((Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide);hydrochloride
CID 159144861
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2-(3-hydroxyazetidin-1-yl)-N'-pyridin-2-ylacetohydrazide
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2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N'-pyridin-2-ylacetohydrazide
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2-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-N'-pyridin-2-ylprop-2-enehydrazide
CID 118674419
(Z)-3-[3-[3-ethynyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
CID 171037090
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1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
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CID 100659421
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide?
The IUPAC name of (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide (CID 170121495) is (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide?
The canonical SMILES for (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide is O=C(/C=C\N1C=NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)NNc1ccccn1.
What is the InChIKey of (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide?
The InChIKey is DVFOLRMBZSNTOK-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H14F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10,16,29H,(H,25,27)(H,28,31)/b6-4-.
What are the key properties of (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide?
(Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide has a molecular weight of 444.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazol-2-yl]-N'-pyridin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 170121495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).