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

C19H21F3N4O5 — CID 123406662

IUPAC2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O5/c1-11(2)9-29-18(28)31-16(27)5-6-26-10-23-17(25-26)13-7-14(19(20,21)22)24-15(8-13)30-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyZSUCZKUCZKGNSJ-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.95
Rot. Bonds7

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

2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 123406662) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID123406662
Molecular FormulaC19H21F3N4O5
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F3N4O5/c1-11(2)9-29-18(28)31-16(27)5-6-26-10-23-17(25-26)13-7-14(19(20,21)22)24-15(8-13)30-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyZSUCZKUCZKGNSJ-UHFFFAOYSA-N
XLogP3.95
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 123406662) is 2-methylpropoxycarbonyl 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 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)COC(=O)OC(=O)C=Cn1cnc(-c2cc(OC(C)C)nc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is ZSUCZKUCZKGNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O5/c1-11(2)9-29-18(28)31-16(27)5-6-26-10-23-17(25-26)13-7-14(19(20,21)22)24-15(8-13)30-12(3)4/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 442.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 123406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).