propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C22H21F3N4O3 — CID 121367862

IUPACpropan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1
InChIInChI=1S/C22H21F3N4O3/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25/h5-13H,1-4H3/b18-11+
InChIKeyHJRJYGIOVCRLKZ-WOJGMQOQSA-N
MW446.43 g/mol
LogP4.63
Rot. Bonds6

About propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 121367862) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID121367862
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Namepropan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1
InChIInChI=1S/C22H21F3N4O3/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25/h5-13H,1-4H3/b18-11+
InChIKeyHJRJYGIOVCRLKZ-WOJGMQOQSA-N
XLogP4.63
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 121367862) is propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1.
What is the InChIKey of propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is HJRJYGIOVCRLKZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25/h5-13H,1-4H3/b18-11+.
What are the key properties of propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 446.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 121367862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).