propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

C19H14F6N6O2 — CID 170270946

IUPACpropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H14F6N6O2/c1-10(2)33-17(32)13(12-5-26-8-27-6-12)7-31-9-28-16(30-31)11-3-14(18(20,21)22)29-15(4-11)19(23,24)25/h3-10H,1-2H3/b13-7+
InChIKeyQBFCUMRRGWNBMS-NTUHNPAUSA-N
MW472.35 g/mol
LogP4.12
Rot. Bonds5

About propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 170270946) has the molecular formula C19H14F6N6O2 and a molecular weight of 472.35 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID170270946
Molecular FormulaC19H14F6N6O2
Molecular Weight472.35 g/mol
Exact Mass472.11
IUPAC Namepropan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C19H14F6N6O2/c1-10(2)33-17(32)13(12-5-26-8-27-6-12)7-31-9-28-16(30-31)11-3-14(18(20,21)22)29-15(4-11)19(23,24)25/h3-10H,1-2H3/b13-7+
InChIKeyQBFCUMRRGWNBMS-NTUHNPAUSA-N
XLogP4.12
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.12
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)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 170270946) is propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is CC(C)OC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is QBFCUMRRGWNBMS-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H14F6N6O2/c1-10(2)33-17(32)13(12-5-26-8-27-6-12)7-31-9-28-16(30-31)11-3-14(18(20,21)22)29-15(4-11)19(23,24)25/h3-10H,1-2H3/b13-7+.
What are the key properties of propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
propan-2-yl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 472.35 g/mol, XLogP of 4.12, 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)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 170270946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).