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

C20H16F6N6O — CID 71492986

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide
SMILESCc1cccnc1N(C)NC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F6N6O/c1-12-4-3-6-27-18(12)31(2)29-16(33)5-7-32-11-28-17(30-32)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-11H,1-2H3,(H,29,33)/b7-5-
InChIKeyYFTYASDCIKQXIS-ALCCZGGFSA-N
MW470.38 g/mol
LogP4.32
Rot. Bonds5

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide (PubChem CID 71492986) has the molecular formula C20H16F6N6O and a molecular weight of 470.38 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide
PubChem CID71492986
Molecular FormulaC20H16F6N6O
Molecular Weight470.38 g/mol
Exact Mass470.13
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide
SMILESCc1cccnc1N(C)NC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H16F6N6O/c1-12-4-3-6-27-18(12)31(2)29-16(33)5-7-32-11-28-17(30-32)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-11H,1-2H3,(H,29,33)/b7-5-
InChIKeyYFTYASDCIKQXIS-ALCCZGGFSA-N
XLogP4.32
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

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CID 2777692
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 3922884
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 3934876
3-Chloro-5-[1-(3-Methylpyridin-2-Yl)-3-Phenyl-1h-1,2,4-Triazol-5-Yl]pyridin-2(1h)-One
CID 135566877
1-(5-{[(4-fluorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-3-methylbutan-1-one
CID 3476108
1-[5-(Benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 4686951
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoropyridin-3-yl)prop-2-enamide
CID 86580621
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyanopyridin-3-yl)prop-2-enamide
CID 86580945

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide (CID 71492986) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide is Cc1cccnc1N(C)NC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide?
The InChIKey is YFTYASDCIKQXIS-ALCCZGGFSA-N. The full InChI is InChI=1S/C20H16F6N6O/c1-12-4-3-6-27-18(12)31(2)29-16(33)5-7-32-11-28-17(30-32)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26/h3-11H,1-2H3,(H,29,33)/b7-5-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide has a molecular weight of 470.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-methyl-N'-(3-methyl-2-pyridinyl)prop-2-enehydrazide is sourced from PubChem (CID 71492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).