1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C22H21F3N4O3 — CID 66996929

IUPAC1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(C=CC(=O)OC(C)c3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3
InChIKeyFXAUFKYJNYHRHO-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.92
Rot. Bonds7

About 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996929) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996929
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(C=CC(=O)OC(C)c3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3
InChIKeyFXAUFKYJNYHRHO-UHFFFAOYSA-N
XLogP4.92
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.92
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 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996929) is 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(C=CC(=O)OC(C)c3ccccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is FXAUFKYJNYHRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3.
What are the key properties of 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 446.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).