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

C18H21F3N4O2 — CID 66997041

IUPACpropan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)23-15-8-13(7-14(9-15)18(19,20)21)17-22-10-25(24-17)6-5-16(26)27-12(3)4/h5-12,23H,1-4H3/b6-5+
InChIKeyTZBIEBLBNKZCOS-AATRIKPKSA-N
MW382.39 g/mol
LogP4.21
Rot. Bonds6

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

propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66997041) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66997041
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Namepropan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O2/c1-11(2)23-15-8-13(7-14(9-15)18(19,20)21)17-22-10-25(24-17)6-5-16(26)27-12(3)4/h5-12,23H,1-4H3/b6-5+
InChIKeyTZBIEBLBNKZCOS-AATRIKPKSA-N
XLogP4.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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-(propan-2-ylamino)-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386286
propan-2-yl (Z)-3-[3-[2-(cyclobutylamino)-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386290
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-(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
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503732
propan-2-yl (Z)-3-[3-[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503754

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66997041) is propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Nc1cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is TZBIEBLBNKZCOS-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11(2)23-15-8-13(7-14(9-15)18(19,20)21)17-22-10-25(24-17)6-5-16(26)27-12(3)4/h5-12,23H,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 382.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).