3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C11H6F3N5O3 — CID 66572208

IUPAC3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)6-2-7-5(9(20)19(22)10(21)17-7)1-8(6)18-3-15-16-4-18/h1-4,22H,(H,17,21)
InChIKeyNEBXFVDNEGQGOR-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.53
Rot. Bonds1

About 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 66572208) has the molecular formula C11H6F3N5O3 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID66572208
Molecular FormulaC11H6F3N5O3
Molecular Weight313.20 g/mol
Exact Mass313.04
IUPAC Name3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)6-2-7-5(9(20)19(22)10(21)17-7)1-8(6)18-3-15-16-4-18/h1-4,22H,(H,17,21)
InChIKeyNEBXFVDNEGQGOR-UHFFFAOYSA-N
XLogP0.53
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione 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 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 66572208) is 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O.
What is the InChIKey of 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is NEBXFVDNEGQGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O3/c12-11(13,14)6-2-7-5(9(20)19(22)10(21)17-7)1-8(6)18-3-15-16-4-18/h1-4,22H,(H,17,21).
What are the key properties of 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 313.20 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 66572208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).