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

C17H15F6N3O2 — CID 86294336

IUPACpropan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIInChI=1S/C17H15F6N3O2/c1-9(2)28-15(27)10(3)7-26-8-24-14(25-26)11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,8-9H,3,7H2,1-2H3
InChIKeyWRZANPPBEGNGGB-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.49
Rot. Bonds5

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

propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (PubChem CID 86294336) has the molecular formula C17H15F6N3O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
PubChem CID86294336
Molecular FormulaC17H15F6N3O2
Molecular Weight407.31 g/mol
Exact Mass407.11
IUPAC Namepropan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIInChI=1S/C17H15F6N3O2/c1-9(2)28-15(27)10(3)7-26-8-24-14(25-26)11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,8-9H,3,7H2,1-2H3
InChIKeyWRZANPPBEGNGGB-UHFFFAOYSA-N
XLogP4.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
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
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
(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-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385866
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-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
ethyl (Z)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386396
ethyl (E)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503668
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (CID 86294336) is propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The InChIKey is WRZANPPBEGNGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O2/c1-9(2)28-15(27)10(3)7-26-8-24-14(25-26)11-4-12(16(18,19)20)6-13(5-11)17(21,22)23/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate has a molecular weight of 407.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 86294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).