propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C17H19F3N4O3 — CID 66996967

IUPACpropan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N4O3/c1-10(2)26-14-8-12(7-13(22-14)17(18,19)20)16-21-9-24(23-16)6-5-15(25)27-11(3)4/h5-11H,1-4H3
InChIKeyWXPGXIQLIATYQL-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.57
Rot. Bonds6

About propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996967) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996967
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Namepropan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19F3N4O3/c1-10(2)26-14-8-12(7-13(22-14)17(18,19)20)16-21-9-24(23-16)6-5-15(25)27-11(3)4/h5-11H,1-4H3
InChIKeyWXPGXIQLIATYQL-UHFFFAOYSA-N
XLogP3.57
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-isopropyl 3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386231
(Z)-isopropyl 3-(3-(2-chloro-6-methoxypyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386232
pyridin-2-ylmethyl (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386234
pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386235
(Z)-isopropyl 3-(3-(2-chloro-6-isopropoxypyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 58503800
2-(2-Methyl-1,2,4-triazol-3-yl)-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 18921381
2-[(Z)-2-[3-[2-methoxy-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 57524119
2-[(Z)-2-[3-[2-propan-2-yloxy-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 57524355
2-[(Z)-2-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]pyridine
CID 57524430
[(1S)-1-pyridin-2-ylethyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503796
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
Pyridin-2-ylmethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996123

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996967) is propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is WXPGXIQLIATYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-10(2)26-14-8-12(7-13(22-14)17(18,19)20)16-21-9-24(23-16)6-5-15(25)27-11(3)4/h5-11H,1-4H3.
What are the key properties of propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 384.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).