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

C15H11F8N5O — CID 129136129

IUPAC(Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol
SMILESOC(/C=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C15H11F8N5O/c16-13(17)5-27(6-13)11(29)1-2-28-7-24-12(26-28)8-3-9(14(18,19)20)25-10(4-8)15(21,22)23/h1-4,7,11,29H,5-6H2/b2-1-
InChIKeyKYPWHXAJBPBFGV-UPHRSURJSA-N
MW429.27 g/mol
LogP3.12
Rot. Bonds4

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

(Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol (PubChem CID 129136129) has the molecular formula C15H11F8N5O and a molecular weight of 429.27 g/mol. Its IUPAC name is (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol
PubChem CID129136129
Molecular FormulaC15H11F8N5O
Molecular Weight429.27 g/mol
Exact Mass429.08
IUPAC Name(Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol
SMILESOC(/C=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C15H11F8N5O/c16-13(17)5-27(6-13)11(29)1-2-28-7-24-12(26-28)8-3-9(14(18,19)20)25-10(4-8)15(21,22)23/h1-4,7,11,29H,5-6H2/b2-1-
InChIKeyKYPWHXAJBPBFGV-UPHRSURJSA-N
XLogP3.12
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The IUPAC name of (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol (CID 129136129) is (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The canonical SMILES for (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol is OC(/C=C\n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)N1CC(F)(F)C1.
What is the InChIKey of (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The InChIKey is KYPWHXAJBPBFGV-UPHRSURJSA-N. The full InChI is InChI=1S/C15H11F8N5O/c16-13(17)5-27(6-13)11(29)1-2-28-7-24-12(26-28)8-3-9(14(18,19)20)25-10(4-8)15(21,22)23/h1-4,7,11,29H,5-6H2/b2-1-.
What are the key properties of (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
(Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol has a molecular weight of 429.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 129136129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).