(5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione

C16H12F6N6O3 — CID 168984020

About (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione

(5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione (PubChem CID 168984020) has the molecular formula C16H12F6N6O3 and a molecular weight of 450.30 g/mol. Its IUPAC name is (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione
• PubChem CID: 168984020
• Molecular Formula: C16H12F6N6O3
• Molecular Weight: 450.30 g/mol
• Exact Mass: 450.09
• IUPAC Name: (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione
• SMILES: CN1C(=O)N(CCO)C(=O)/C1=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C16H12F6N6O3/c1-26-9(13(30)28(2-3-29)14(26)31)6-27-7-23-12(25-27)8-4-10(15(17,18)19)24-11(5-8)16(20,21)22/h4-7,29H,2-3H2,1H3/b9-6-
• InChIKey: JDOBWCGKMSLMFH-TWGQIWQCSA-N
• XLogP: 2.06
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.30
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione (CID 168984020) is (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione is CN1C(=O)N(CCO)C(=O)/C1=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1.

What is the InChIKey of (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione?

The InChIKey is JDOBWCGKMSLMFH-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H12F6N6O3/c1-26-9(13(30)28(2-3-29)14(26)31)6-27-7-23-12(25-27)8-4-10(15(17,18)19)24-11(5-8)16(20,21)22/h4-7,29H,2-3H2,1H3/b9-6-.

What are the key properties of (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione?

(5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione has a molecular weight of 450.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]methylidene]-3-(2-hydroxyethyl)-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 168984020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).