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

C17H10F6N6O2 — CID 168984069

IUPACmethyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C17H10F6N6O2/c1-31-15(30)11(10-4-24-7-25-5-10)6-29-8-26-14(28-29)9-2-12(16(18,19)20)27-13(3-9)17(21,22)23/h2-8H,1H3/b11-6+
InChIKeyBWNGMNAKEHXRBF-IZZDOVSWSA-N
MW444.30 g/mol
LogP3.34
Rot. Bonds4

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

methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 168984069) has the molecular formula C17H10F6N6O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID168984069
Molecular FormulaC17H10F6N6O2
Molecular Weight444.30 g/mol
Exact Mass444.08
IUPAC Namemethyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C17H10F6N6O2/c1-31-15(30)11(10-4-24-7-25-5-10)6-29-8-26-14(28-29)9-2-12(16(18,19)20)27-13(3-9)17(21,22)23/h2-8H,1H3/b11-6+
InChIKeyBWNGMNAKEHXRBF-IZZDOVSWSA-N
XLogP3.34
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 168984069) is methyl (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 methyl (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 methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is COC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is BWNGMNAKEHXRBF-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H10F6N6O2/c1-31-15(30)11(10-4-24-7-25-5-10)6-29-8-26-14(28-29)9-2-12(16(18,19)20)27-13(3-9)17(21,22)23/h2-8H,1H3/b11-6+.
What are the key properties of methyl (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
methyl (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 444.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 168984069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).