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

C13H7F3N4O2 — CID 70561927

IUPAC3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESN#Cc1cc(-c2ncn(C=CC(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-18-7-20(19-12)2-1-11(21)22/h1-5,7H,(H,21,22)
InChIKeyMQAJQZIUZOLERH-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.39
Rot. Bonds3

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

3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 70561927) has the molecular formula C13H7F3N4O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID70561927
Molecular FormulaC13H7F3N4O2
Molecular Weight308.22 g/mol
Exact Mass308.05
IUPAC Name3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESN#Cc1cc(-c2ncn(C=CC(=O)O)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-18-7-20(19-12)2-1-11(21)22/h1-5,7H,(H,21,22)
InChIKeyMQAJQZIUZOLERH-UHFFFAOYSA-N
XLogP2.39
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
(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
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503904
propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105
Propan-2-yl 3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996106
(E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 66996138

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 70561927) is 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is N#Cc1cc(-c2ncn(C=CC(=O)O)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is MQAJQZIUZOLERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2/c14-13(15,16)10-4-8(6-17)3-9(5-10)12-18-7-20(19-12)2-1-11(21)22/h1-5,7H,(H,21,22).
What are the key properties of 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 308.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-cyano-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70561927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).