(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

C15H12F5N5O — CID 122518066

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F5N5O/c1-9-4-10(5-11(22-9)15(18,19)20)13-21-8-25(23-13)3-2-12(26)24-6-14(16,17)7-24/h2-5,8H,6-7H2,1H3/b3-2-
InChIKeyRCQNUXBAINWBFZ-IHWYPQMZSA-N
MW373.29 g/mol
LogP2.62
Rot. Bonds3

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 122518066) has the molecular formula C15H12F5N5O and a molecular weight of 373.29 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
PubChem CID122518066
Molecular FormulaC15H12F5N5O
Molecular Weight373.29 g/mol
Exact Mass373.10
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
SMILESCc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F5N5O/c1-9-4-10(5-11(22-9)15(18,19)20)13-21-8-25(23-13)3-2-12(26)24-6-14(16,17)7-24/h2-5,8H,6-7H2,1H3/b3-2-
InChIKeyRCQNUXBAINWBFZ-IHWYPQMZSA-N
XLogP2.62
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 122518066) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is Cc1cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?
The InChIKey is RCQNUXBAINWBFZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C15H12F5N5O/c1-9-4-10(5-11(22-9)15(18,19)20)13-21-8-25(23-13)3-2-12(26)24-6-14(16,17)7-24/h2-5,8H,6-7H2,1H3/b3-2-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 373.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122518066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).