4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline

C18H11BrF3N5O — CID 86578516

IUPAC4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1nc(OCc2nc(-c3ccc(Br)cc3)n[nH]2)c2ccccc2n1
InChIInChI=1S/C18H11BrF3N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27)
InChIKeyXFLHGFAMQYSJFH-UHFFFAOYSA-N
MW450.22 g/mol
LogP4.78
Rot. Bonds4

About 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline

4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (PubChem CID 86578516) has the molecular formula C18H11BrF3N5O and a molecular weight of 450.22 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
PubChem CID86578516
Molecular FormulaC18H11BrF3N5O
Molecular Weight450.22 g/mol
Exact Mass449.01
IUPAC Name4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1nc(OCc2nc(-c3ccc(Br)cc3)n[nH]2)c2ccccc2n1
InChIInChI=1S/C18H11BrF3N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27)
InChIKeyXFLHGFAMQYSJFH-UHFFFAOYSA-N
XLogP4.78
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline with MolForge

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Related Compounds

4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methoxy]-2-(trifluoromethyl)quinazoline
CID 86579053
4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86578622
4-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 75202424
2-methyl-4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
CID 75202416
3-(4-fluorophenyl)-5-[(2-phenylquinazolin-4-yl)oxymethyl]-1,2-oxazole
CID 71761123
N-[(1R)-1-(4-bromophenyl)propyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 9205325
4-[5-(naphthalen-2-yloxymethyl)-1H-1,2,4-triazol-3-yl]phenol
CID 918325
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
2-(4-bromophenyl)-N-propan-2-ylquinazolin-4-amine
CID 869819
4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264408
2-(4-chlorophenyl)-4-[(4-chlorophenyl)methoxy]quinazoline
CID 23852658

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (CID 86578516) is 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is FC(F)(F)c1nc(OCc2nc(-c3ccc(Br)cc3)n[nH]2)c2ccccc2n1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The InChIKey is XFLHGFAMQYSJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27).
What are the key properties of 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline has a molecular weight of 450.22 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 86578516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).