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

C21H17F3N6O2 — CID 170271154

IUPACpropan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(C#N)c3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H17F3N6O2/c1-12(2)32-20(31)17(16-5-14(7-25)8-26-9-16)10-30-11-27-19(29-30)15-4-13(3)28-18(6-15)21(22,23)24/h4-6,8-12H,1-3H3/b17-10+
InChIKeyKUPGOTMJGUHVAK-LICLKQGHSA-N
MW442.40 g/mol
LogP3.88
Rot. Bonds5

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

propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 170271154) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID170271154
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Namepropan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(C#N)c3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H17F3N6O2/c1-12(2)32-20(31)17(16-5-14(7-25)8-26-9-16)10-30-11-27-19(29-30)15-4-13(3)28-18(6-15)21(22,23)24/h4-6,8-12H,1-3H3/b17-10+
InChIKeyKUPGOTMJGUHVAK-LICLKQGHSA-N
XLogP3.88
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 170271154) is propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(C#N)c3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is KUPGOTMJGUHVAK-LICLKQGHSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-12(2)32-20(31)17(16-5-14(7-25)8-26-9-16)10-30-11-27-19(29-30)15-4-13(3)28-18(6-15)21(22,23)24/h4-6,8-12H,1-3H3/b17-10+.
What are the key properties of propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 442.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-(5-cyano-3-pyridinyl)-3-[3-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 170271154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).