propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C17H17F3N4O3 — CID 58503889

IUPACpropan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCNC(=O)c1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O3/c1-10(2)27-14(25)4-5-24-9-22-15(23-24)11-6-12(16(26)21-3)8-13(7-11)17(18,19)20/h4-10H,1-3H3,(H,21,26)/b5-4-
InChIKeyVHFKBDHNPVTKMD-PLNGDYQASA-N
MW382.34 g/mol
LogP2.75
Rot. Bonds5

About propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503889) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503889
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Namepropan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCNC(=O)c1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O3/c1-10(2)27-14(25)4-5-24-9-22-15(23-24)11-6-12(16(26)21-3)8-13(7-11)17(18,19)20/h4-10H,1-3H3,(H,21,26)/b5-4-
InChIKeyVHFKBDHNPVTKMD-PLNGDYQASA-N
XLogP2.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503889) is propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CNC(=O)c1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is VHFKBDHNPVTKMD-PLNGDYQASA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-10(2)27-14(25)4-5-24-9-22-15(23-24)11-6-12(16(26)21-3)8-13(7-11)17(18,19)20/h4-10H,1-3H3,(H,21,26)/b5-4-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 382.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).