(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C14H15ClF2N4O — CID 139455312

IUPAC(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC/C=C(Cl)\C=C(/C)c1ncn(/C=C\C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C14H15ClF2N4O/c1-3-11(15)6-10(2)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h3-6,9H,7-8H2,1-2H3/b5-4-,10-6+,11-3+
InChIKeyVLBCCVHWZGWCLL-YMKYPOJMSA-N
MW328.75 g/mol
LogP2.77
Rot. Bonds4

About (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 139455312) has the molecular formula C14H15ClF2N4O and a molecular weight of 328.75 g/mol. Its IUPAC name is (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID139455312
Molecular FormulaC14H15ClF2N4O
Molecular Weight328.75 g/mol
Exact Mass328.09
IUPAC Name(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESC/C=C(Cl)\C=C(/C)c1ncn(/C=C\C(=O)N2CC(F)(F)C2)n1
InChIInChI=1S/C14H15ClF2N4O/c1-3-11(15)6-10(2)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h3-6,9H,7-8H2,1-2H3/b5-4-,10-6+,11-3+
InChIKeyVLBCCVHWZGWCLL-YMKYPOJMSA-N
XLogP2.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 139455312) is (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is C/C=C(Cl)\C=C(/C)c1ncn(/C=C\C(=O)N2CC(F)(F)C2)n1.
What is the InChIKey of (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is VLBCCVHWZGWCLL-YMKYPOJMSA-N. The full InChI is InChI=1S/C14H15ClF2N4O/c1-3-11(15)6-10(2)13-18-9-21(19-13)5-4-12(22)20-7-14(16,17)8-20/h3-6,9H,7-8H2,1-2H3/b5-4-,10-6+,11-3+.
What are the key properties of (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
(Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 328.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 139455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).