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

C16H14ClF3N4O3 — CID 88882794

IUPAC(1-chloroazetidin-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)OC3CN(Cl)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N4O3/c1-26-12-5-10(4-11(6-12)16(18,19)20)15-21-9-24(22-15)3-2-14(25)27-13-7-23(17)8-13/h2-6,9,13H,7-8H2,1H3/b3-2-
InChIKeyRGLXNZUATLEOPQ-IHWYPQMZSA-N
MW402.76 g/mol
LogP2.82
Rot. Bonds5

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

(1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 88882794) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID88882794
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name(1-chloroazetidin-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)OC3CN(Cl)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14ClF3N4O3/c1-26-12-5-10(4-11(6-12)16(18,19)20)15-21-9-24(22-15)3-2-14(25)27-13-7-23(17)8-13/h2-6,9,13H,7-8H2,1H3/b3-2-
InChIKeyRGLXNZUATLEOPQ-IHWYPQMZSA-N
XLogP2.82
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 88882794) is (1-chloroazetidin-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 (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for (1-chloroazetidin-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)OC3CN(Cl)C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RGLXNZUATLEOPQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-26-12-5-10(4-11(6-12)16(18,19)20)15-21-9-24(22-15)3-2-14(25)27-13-7-23(17)8-13/h2-6,9,13H,7-8H2,1H3/b3-2-.
What are the key properties of (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
(1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 402.76 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroazetidin-3-yl) (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 88882794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).