N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine

C19H19FN6O — CID 156637211

IUPACN-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine
SMILESCCOc1cccc(-c2nc3c4ccccc4nc(NCN(C)F)n3n2)c1
InChIInChI=1S/C19H19FN6O/c1-3-27-14-8-6-7-13(11-14)17-23-18-15-9-4-5-10-16(15)22-19(26(18)24-17)21-12-25(2)20/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyLJGAMIACJQFYLI-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine

N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine (PubChem CID 156637211) has the molecular formula C19H19FN6O and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine.

Molecular Properties

Compound NameN-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine
PubChem CID156637211
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC NameN-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine
SMILESCCOc1cccc(-c2nc3c4ccccc4nc(NCN(C)F)n3n2)c1
InChIInChI=1S/C19H19FN6O/c1-3-27-14-8-6-7-13(11-14)17-23-18-15-9-4-5-10-16(15)22-19(26(18)24-17)21-12-25(2)20/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyLJGAMIACJQFYLI-UHFFFAOYSA-N
XLogP3.53
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine?
The IUPAC name of N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine (CID 156637211) is N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine.
What is the SMILES notation for N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine?
The canonical SMILES for N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine is CCOc1cccc(-c2nc3c4ccccc4nc(NCN(C)F)n3n2)c1.
What is the InChIKey of N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine?
The InChIKey is LJGAMIACJQFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c1-3-27-14-8-6-7-13(11-14)17-23-18-15-9-4-5-10-16(15)22-19(26(18)24-17)21-12-25(2)20/h4-11H,3,12H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine?
N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine has a molecular weight of 366.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-N'-fluoro-N'-methylmethanediamine is sourced from PubChem (CID 156637211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).