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

C18H20F3N5O2 — CID 118028760

IUPAC2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O2/c1-11-7-12(9-13(8-11)18(19,20)21)15-22-10-26(25-15)6-5-14(27)23-24-16(28)17(2,3)4/h5-10H,1-4H3,(H,23,27)(H,24,28)/b6-5-
InChIKeyIDBGIIIBVFPFPK-WAYWQWQTSA-N
MW395.39 g/mol
LogP2.94
Rot. Bonds3

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

2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (PubChem CID 118028760) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
PubChem CID118028760
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCc1cc(-c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N5O2/c1-11-7-12(9-13(8-11)18(19,20)21)15-22-10-26(25-15)6-5-14(27)23-24-16(28)17(2,3)4/h5-10H,1-4H3,(H,23,27)(H,24,28)/b6-5-
InChIKeyIDBGIIIBVFPFPK-WAYWQWQTSA-N
XLogP2.94
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The IUPAC name of 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (CID 118028760) is 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The canonical SMILES for 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is Cc1cc(-c2ncn(/C=C\C(=O)NNC(=O)C(C)(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The InChIKey is IDBGIIIBVFPFPK-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-11-7-12(9-13(8-11)18(19,20)21)15-22-10-26(25-15)6-5-14(27)23-24-16(28)17(2,3)4/h5-10H,1-4H3,(H,23,27)(H,24,28)/b6-5-.
What are the key properties of 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide has a molecular weight of 395.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 118028760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).