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

C18H19N7O — CID 127036812

IUPAC7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C18H19N7O/c1-12(2)20-16-22-17(19-11-13-7-4-3-5-8-13)25-18(23-16)21-15(24-25)14-9-6-10-26-14/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyJAHXLVSZGUHXNI-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.21
Rot. Bonds6

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

7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 127036812) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID127036812
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESCC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C18H19N7O/c1-12(2)20-16-22-17(19-11-13-7-4-3-5-8-13)25-18(23-16)21-15(24-25)14-9-6-10-26-14/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyJAHXLVSZGUHXNI-UHFFFAOYSA-N
XLogP3.21
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.21
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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 127036812) is 7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of 7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is JAHXLVSZGUHXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c1-12(2)20-16-22-17(19-11-13-7-4-3-5-8-13)25-18(23-16)21-15(24-25)14-9-6-10-26-14/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22,23,24).
What are the key properties of 7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
7-N-benzyl-2-(furan-2-yl)-5-N-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 349.40 g/mol, XLogP of 3.21, 6 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-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 127036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).