5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

C17H15FN6 — CID 156536444

IUPAC5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C17H15FN6/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16/h3-10H,2,19H2,1H3
InChIKeyOJQSGRILVARFHN-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.16
Rot. Bonds3

About 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (PubChem CID 156536444) has the molecular formula C17H15FN6 and a molecular weight of 322.35 g/mol. Its IUPAC name is 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.

Molecular Properties

Compound Name5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
PubChem CID156536444
Molecular FormulaC17H15FN6
Molecular Weight322.35 g/mol
Exact Mass322.13
IUPAC Name5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C17H15FN6/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16/h3-10H,2,19H2,1H3
InChIKeyOJQSGRILVARFHN-UHFFFAOYSA-N
XLogP3.16
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.16
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 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The IUPAC name of 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (CID 156536444) is 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.
What is the SMILES notation for 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The canonical SMILES for 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is CCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The InChIKey is OJQSGRILVARFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16/h3-10H,2,19H2,1H3.
What are the key properties of 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine has a molecular weight of 322.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is sourced from PubChem (CID 156536444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).