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

C20H19F3N6O — CID 90349263

IUPAC(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN(C)c3ncccc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N6O/c1-13-9-15(11-16(10-13)20(21,22)23)18-25-12-29(27-18)8-6-17(30)26-28(3)19-14(2)5-4-7-24-19/h4-12H,1-3H3,(H,26,30)/b8-6-
InChIKeyYQENNVZFLJSDPV-VURMDHGXSA-N
MW416.41 g/mol
LogP3.61
Rot. Bonds5

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

(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 90349263) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID90349263
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NN(C)c3ncccc3C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N6O/c1-13-9-15(11-16(10-13)20(21,22)23)18-25-12-29(27-18)8-6-17(30)26-28(3)19-14(2)5-4-7-24-19/h4-12H,1-3H3,(H,26,30)/b8-6-
InChIKeyYQENNVZFLJSDPV-VURMDHGXSA-N
XLogP3.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 90349263) is (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NN(C)c3ncccc3C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is YQENNVZFLJSDPV-VURMDHGXSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-13-9-15(11-16(10-13)20(21,22)23)18-25-12-29(27-18)8-6-17(30)26-28(3)19-14(2)5-4-7-24-19/h4-12H,1-3H3,(H,26,30)/b8-6-.
What are the key properties of (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
(Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 416.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-methyl-N'-(3-methyl-2-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 90349263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).