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

C16H15N7O — CID 127036811

IUPAC7-N-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H15N7O/c1-17-14-20-15(18-10-11-6-3-2-4-7-11)23-16(21-14)19-13(22-23)12-8-5-9-24-12/h2-9H,10H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyNFFSPNMENJFRJZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.43
Rot. Bonds5

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

7-N-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 127036811) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 7-N-benzyl-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-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID127036811
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name7-N-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C16H15N7O/c1-17-14-20-15(18-10-11-6-3-2-4-7-11)23-16(21-14)19-13(22-23)12-8-5-9-24-12/h2-9H,10H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyNFFSPNMENJFRJZ-UHFFFAOYSA-N
XLogP2.43
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-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-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 127036811) is 7-N-benzyl-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-benzyl-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-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of 7-N-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is NFFSPNMENJFRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-17-14-20-15(18-10-11-6-3-2-4-7-11)23-16(21-14)19-13(22-23)12-8-5-9-24-12/h2-9H,10H2,1H3,(H2,17,18,19,20,21,22).
What are the key properties of 7-N-benzyl-2-(furan-2-yl)-5-N-methyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
7-N-benzyl-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 321.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-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 127036811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).