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

C20H17F3N6O2 — CID 118281110

IUPAC(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNC(=O)Cc3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6O2/c1-13-7-15(10-16(8-13)20(21,22)23)19-25-12-29(28-19)6-4-17(30)26-27-18(31)9-14-3-2-5-24-11-14/h2-8,10-12H,9H2,1H3,(H,26,30)(H,27,31)/b6-4-
InChIKeyHZQZDMLJZLLIQZ-XQRVVYSFSA-N
MW430.39 g/mol
LogP2.53
Rot. Bonds5

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

(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide (PubChem CID 118281110) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
PubChem CID118281110
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNC(=O)Cc3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6O2/c1-13-7-15(10-16(8-13)20(21,22)23)19-25-12-29(28-19)6-4-17(30)26-27-18(31)9-14-3-2-5-24-11-14/h2-8,10-12H,9H2,1H3,(H,26,30)(H,27,31)/b6-4-
InChIKeyHZQZDMLJZLLIQZ-XQRVVYSFSA-N
XLogP2.53
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.53
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 (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide?
The IUPAC name of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide (CID 118281110) is (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide.
What is the SMILES notation for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide?
The canonical SMILES for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NNC(=O)Cc3cccnc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide?
The InChIKey is HZQZDMLJZLLIQZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-13-7-15(10-16(8-13)20(21,22)23)19-25-12-29(28-19)6-4-17(30)26-27-18(31)9-14-3-2-5-24-11-14/h2-8,10-12H,9H2,1H3,(H,26,30)(H,27,31)/b6-4-.
What are the key properties of (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide?
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide has a molecular weight of 430.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-(2-pyridin-3-ylacetyl)prop-2-enehydrazide is sourced from PubChem (CID 118281110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).