7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

C16H12F2N6 — CID 156536293

IUPAC7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(F)c1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C16H12F2N6/c1-23(10-4-2-3-9(17)5-10)15-11-6-12(18)13(19)7-14(11)24-8-20-22-16(24)21-15/h2-8H,19H2,1H3
InChIKeyUJCMCLHELGJJOD-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.91
Rot. Bonds2

About 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (PubChem CID 156536293) has the molecular formula C16H12F2N6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.

Molecular Properties

Compound Name7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
PubChem CID156536293
Molecular FormulaC16H12F2N6
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(F)c1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C16H12F2N6/c1-23(10-4-2-3-9(17)5-10)15-11-6-12(18)13(19)7-14(11)24-8-20-22-16(24)21-15/h2-8H,19H2,1H3
InChIKeyUJCMCLHELGJJOD-UHFFFAOYSA-N
XLogP2.91
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The IUPAC name of 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (CID 156536293) is 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.
What is the SMILES notation for 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The canonical SMILES for 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is CN(c1cccc(F)c1)c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The InChIKey is UJCMCLHELGJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6/c1-23(10-4-2-3-9(17)5-10)15-11-6-12(18)13(19)7-14(11)24-8-20-22-16(24)21-15/h2-8H,19H2,1H3.
What are the key properties of 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine has a molecular weight of 326.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-N-(3-fluorophenyl)-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is sourced from PubChem (CID 156536293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).