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

C17H18F3N3O3 — CID 86294538

IUPACpropan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIInChI=1S/C17H18F3N3O3/c1-10(2)26-16(24)11(3)8-23-9-21-15(22-23)12-5-13(17(18,19)20)7-14(6-12)25-4/h5-7,9-10H,3,8H2,1-2,4H3
InChIKeyRGZGFKVPICSNGD-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.48
Rot. Bonds6

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

propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (PubChem CID 86294538) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
PubChem CID86294538
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Namepropan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate
SMILESC=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIInChI=1S/C17H18F3N3O3/c1-10(2)26-16(24)11(3)8-23-9-21-15(22-23)12-5-13(17(18,19)20)7-14(6-12)25-4/h5-7,9-10H,3,8H2,1-2,4H3
InChIKeyRGZGFKVPICSNGD-UHFFFAOYSA-N
XLogP3.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate (CID 86294538) is propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
The InChIKey is RGZGFKVPICSNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-10(2)26-16(24)11(3)8-23-9-21-15(22-23)12-5-13(17(18,19)20)7-14(6-12)25-4/h5-7,9-10H,3,8H2,1-2,4H3.
What are the key properties of propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate?
propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate has a molecular weight of 369.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 86294538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).