(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol

C16H11ClF8N4O — CID 129136130

IUPAC(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-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)c(Cl)c(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C16H11ClF8N4O/c17-12-9(15(20,21)22)3-8(4-10(12)16(23,24)25)13-26-7-29(27-13)2-1-11(30)28-5-14(18,19)6-28/h1-4,7,11,30H,5-6H2/b2-1-
InChIKeyGFUKANVIGQYMLB-UPHRSURJSA-N
MW462.73 g/mol
LogP4.38
Rot. Bonds4

About (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol

(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol (PubChem CID 129136130) has the molecular formula C16H11ClF8N4O and a molecular weight of 462.73 g/mol. Its IUPAC name is (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol
PubChem CID129136130
Molecular FormulaC16H11ClF8N4O
Molecular Weight462.73 g/mol
Exact Mass462.05
IUPAC Name(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-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)c(Cl)c(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C16H11ClF8N4O/c17-12-9(15(20,21)22)3-8(4-10(12)16(23,24)25)13-26-7-29(27-13)2-1-11(30)28-5-14(18,19)6-28/h1-4,7,11,30H,5-6H2/b2-1-
InChIKeyGFUKANVIGQYMLB-UPHRSURJSA-N
XLogP4.38
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3-fluoroazetidin-1-yl)prop-2-en-1-one
CID 123688640
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
CID 157127547
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(2-cyclopropylhydrazinyl)prop-2-en-1-ol
CID 134493676
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-bromo-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86582565
[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
CID 123154416
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 123351854
[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
CID 89402093
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
CID 122504709
[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl] (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 129136169
3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 71247846

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The IUPAC name of (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol (CID 129136130) is (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-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-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The canonical SMILES for (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-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)c(Cl)c(C(F)(F)F)c2)n1)N1CC(F)(F)C1.
What is the InChIKey of (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
The InChIKey is GFUKANVIGQYMLB-UPHRSURJSA-N. The full InChI is InChI=1S/C16H11ClF8N4O/c17-12-9(15(20,21)22)3-8(4-10(12)16(23,24)25)13-26-7-29(27-13)2-1-11(30)28-5-14(18,19)6-28/h1-4,7,11,30H,5-6H2/b2-1-.
What are the key properties of (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol?
(Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol has a molecular weight of 462.73 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 129136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).