propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C15H15F3N4O2 — CID 123750044

IUPACpropan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H15F3N4O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(16,17)18)7-12(19)6-10/h3-9H,19H2,1-2H3
InChIKeyGJZYDDBEFAJXKL-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.97
Rot. Bonds4

About propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 123750044) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID123750044
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Namepropan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H15F3N4O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(16,17)18)7-12(19)6-10/h3-9H,19H2,1-2H3
InChIKeyGJZYDDBEFAJXKL-UHFFFAOYSA-N
XLogP2.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
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-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385921
propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386347
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
ethyl (E)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589765
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
propan-2-yl (Z)-3-[3-[3-carbamoyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385671
propan-2-yl (Z)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386289
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 propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 123750044) is propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is GJZYDDBEFAJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(15(16,17)18)7-12(19)6-10/h3-9H,19H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 340.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-amino-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 123750044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).