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

C17H20F3N5O2 — CID 66996161

IUPACpropan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O2/c1-10(2)22-14-8-12(7-13(23-14)17(18,19)20)16-21-9-25(24-16)6-5-15(26)27-11(3)4/h5-11H,1-4H3,(H,22,23)
InChIKeyLJCBFXRJXZKJDB-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.60
Rot. Bonds6

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

propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996161) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996161
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Namepropan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O2/c1-10(2)22-14-8-12(7-13(23-14)17(18,19)20)16-21-9-25(24-16)6-5-15(26)27-11(3)4/h5-11H,1-4H3,(H,22,23)
InChIKeyLJCBFXRJXZKJDB-UHFFFAOYSA-N
XLogP3.60
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 3-[3-[2-(propan-2-ylamino)-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-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996161) is propan-2-yl 3-[3-[2-(propan-2-ylamino)-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-ylamino)-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-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Nc1cc(-c2ncn(C=CC(=O)OC(C)C)n2)cc(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is LJCBFXRJXZKJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-10(2)22-14-8-12(7-13(23-14)17(18,19)20)16-21-9-25(24-16)6-5-15(26)27-11(3)4/h5-11H,1-4H3,(H,22,23).
What are the key properties of propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 383.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 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-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).