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

C22H17FN6 — CID 156536732

IUPAC5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(-c2ccc(F)cc2)c1)c1nc2nncn2c2cc(N)ccc12
InChIInChI=1S/C22H17FN6/c1-28(18-4-2-3-15(11-18)14-5-7-16(23)8-6-14)21-19-10-9-17(24)12-20(19)29-13-25-27-22(29)26-21/h2-13H,24H2,1H3
InChIKeyUDRFJAUPFPEDPL-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.43
Rot. Bonds3

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

5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (PubChem CID 156536732) has the molecular formula C22H17FN6 and a molecular weight of 384.42 g/mol. Its IUPAC name is 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
PubChem CID156536732
Molecular FormulaC22H17FN6
Molecular Weight384.42 g/mol
Exact Mass384.15
IUPAC Name5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCN(c1cccc(-c2ccc(F)cc2)c1)c1nc2nncn2c2cc(N)ccc12
InChIInChI=1S/C22H17FN6/c1-28(18-4-2-3-15(11-18)14-5-7-16(23)8-6-14)21-19-10-9-17(24)12-20(19)29-13-25-27-22(29)26-21/h2-13H,24H2,1H3
InChIKeyUDRFJAUPFPEDPL-UHFFFAOYSA-N
XLogP4.43
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.43
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-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The IUPAC name of 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (CID 156536732) is 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.
What is the SMILES notation for 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The canonical SMILES for 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is CN(c1cccc(-c2ccc(F)cc2)c1)c1nc2nncn2c2cc(N)ccc12.
What is the InChIKey of 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The InChIKey is UDRFJAUPFPEDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6/c1-28(18-4-2-3-15(11-18)14-5-7-16(23)8-6-14)21-19-10-9-17(24)12-20(19)29-13-25-27-22(29)26-21/h2-13H,24H2,1H3.
What are the key properties of 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine has a molecular weight of 384.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(4-fluorophenyl)phenyl]-5-N-methyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is sourced from PubChem (CID 156536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).