3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione

C14H18F3N5O2 — CID 72927995

IUPAC3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(Cc2nc(C3CCCC3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C14H18F3N5O2/c1-20-7-11(23)21(13(20)24)6-10-18-12(9-4-2-3-5-9)19-22(10)8-14(15,16)17/h9H,2-8H2,1H3
InChIKeyZBFJNWSEOVBKAR-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.89
Rot. Bonds4

About 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione

3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione (PubChem CID 72927995) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione
PubChem CID72927995
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(Cc2nc(C3CCCC3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C14H18F3N5O2/c1-20-7-11(23)21(13(20)24)6-10-18-12(9-4-2-3-5-9)19-22(10)8-14(15,16)17/h9H,2-8H2,1H3
InChIKeyZBFJNWSEOVBKAR-UHFFFAOYSA-N
XLogP1.89
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione (CID 72927995) is 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(Cc2nc(C3CCCC3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is ZBFJNWSEOVBKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-20-7-11(23)21(13(20)24)6-10-18-12(9-4-2-3-5-9)19-22(10)8-14(15,16)17/h9H,2-8H2,1H3.
What are the key properties of 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione?
3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 345.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 72927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).