7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C16H14FN7O — CID 127036845

IUPAC7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H14FN7O/c1-18-14-21-15(19-9-10-4-6-11(17)7-5-10)24-16(22-14)20-13(23-24)12-3-2-8-25-12/h2-8H,9H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyMXCUPECTZIYFES-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.57
Rot. Bonds5

About 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 127036845) has the molecular formula C16H14FN7O and a molecular weight of 339.33 g/mol. Its IUPAC name is 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID127036845
Molecular FormulaC16H14FN7O
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H14FN7O/c1-18-14-21-15(19-9-10-4-6-11(17)7-5-10)24-16(22-14)20-13(23-24)12-3-2-8-25-12/h2-8H,9H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyMXCUPECTZIYFES-UHFFFAOYSA-N
XLogP2.57
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 127036845) is 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is MXCUPECTZIYFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN7O/c1-18-14-21-15(19-9-10-4-6-11(17)7-5-10)24-16(22-14)20-13(23-24)12-3-2-8-25-12/h2-8H,9H2,1H3,(H2,18,19,20,21,22,23).
What are the key properties of 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 339.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 127036845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).