(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C14H10F5N3O2 — CID 71250762

IUPAC(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCC(F)(F)c1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F5N3O2/c1-13(15,16)9-4-8(5-10(6-9)14(17,18)19)12-20-7-22(21-12)3-2-11(23)24/h2-7H,1H3,(H,23,24)/b3-2-
InChIKeySWWFVDDMLYEVCP-IHWYPQMZSA-N
MW347.24 g/mol
LogP3.63
Rot. Bonds4

About (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 71250762) has the molecular formula C14H10F5N3O2 and a molecular weight of 347.24 g/mol. Its IUPAC name is (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID71250762
Molecular FormulaC14H10F5N3O2
Molecular Weight347.24 g/mol
Exact Mass347.07
IUPAC Name(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCC(F)(F)c1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F5N3O2/c1-13(15,16)9-4-8(5-10(6-9)14(17,18)19)12-20-7-22(21-12)3-2-11(23)24/h2-7H,1H3,(H,23,24)/b3-2-
InChIKeySWWFVDDMLYEVCP-IHWYPQMZSA-N
XLogP3.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 71496742
(2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One
CID 71493501
ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
Propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
CID 86294336
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
3-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 12461551
2-[3-(3-Methylphenyl)-1,2,4-triazol-1-yl]acetic acid
CID 12461552
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
CID 77992924
CID 77992924
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 71250762) is (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CC(F)(F)c1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is SWWFVDDMLYEVCP-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H10F5N3O2/c1-13(15,16)9-4-8(5-10(6-9)14(17,18)19)12-20-7-22(21-12)3-2-11(23)24/h2-7H,1H3,(H,23,24)/b3-2-.
What are the key properties of (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 347.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 71250762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).