7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione

C12H9BrFN5O2 — CID 172537931

IUPAC7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione
SMILESCn1cnc(Cn2c(=O)[nH]c3cc(Br)cc(F)c3c2=O)n1
InChIInChI=1S/C12H9BrFN5O2/c1-18-5-15-9(17-18)4-19-11(20)10-7(14)2-6(13)3-8(10)16-12(19)21/h2-3,5H,4H2,1H3,(H,16,21)
InChIKeyLTKNIPNEHSEBIV-UHFFFAOYSA-N
MW354.14 g/mol
LogP0.77
Rot. Bonds2

About 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione

7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione (PubChem CID 172537931) has the molecular formula C12H9BrFN5O2 and a molecular weight of 354.14 g/mol. Its IUPAC name is 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione
PubChem CID172537931
Molecular FormulaC12H9BrFN5O2
Molecular Weight354.14 g/mol
Exact Mass352.99
IUPAC Name7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione
SMILESCn1cnc(Cn2c(=O)[nH]c3cc(Br)cc(F)c3c2=O)n1
InChIInChI=1S/C12H9BrFN5O2/c1-18-5-15-9(17-18)4-19-11(20)10-7(14)2-6(13)3-8(10)16-12(19)21/h2-3,5H,4H2,1H3,(H,16,21)
InChIKeyLTKNIPNEHSEBIV-UHFFFAOYSA-N
XLogP0.77
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione (CID 172537931) is 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione is Cn1cnc(Cn2c(=O)[nH]c3cc(Br)cc(F)c3c2=O)n1.
What is the InChIKey of 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione?
The InChIKey is LTKNIPNEHSEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O2/c1-18-5-15-9(17-18)4-19-11(20)10-7(14)2-6(13)3-8(10)16-12(19)21/h2-3,5H,4H2,1H3,(H,16,21).
What are the key properties of 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione?
7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione has a molecular weight of 354.14 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 172537931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).