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

C16H15F3N4O3 — CID 53386134

IUPACazetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c1-25-12-5-10(4-11(6-12)16(17,18)19)15-21-9-23(22-15)3-2-14(24)26-13-7-20-8-13/h2-6,9,13,20H,7-8H2,1H3/b3-2-
InChIKeyGOWWQHMCOOJLAY-IHWYPQMZSA-N
MW368.32 g/mol
LogP1.96
Rot. Bonds5

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

azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386134) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameazetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386134
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Nameazetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N4O3/c1-25-12-5-10(4-11(6-12)16(17,18)19)15-21-9-23(22-15)3-2-14(24)26-13-7-20-8-13/h2-6,9,13,20H,7-8H2,1H3/b3-2-
InChIKeyGOWWQHMCOOJLAY-IHWYPQMZSA-N
XLogP1.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386134) is azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is COc1cc(-c2ncn(/C=C\C(=O)OC3CNC3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is GOWWQHMCOOJLAY-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-25-12-5-10(4-11(6-12)16(17,18)19)15-21-9-23(22-15)3-2-14(24)26-13-7-20-8-13/h2-6,9,13,20H,7-8H2,1H3/b3-2-.
What are the key properties of azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 368.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).