N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide

C16H21N7O2 — CID 46885550

IUPACN-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C16H21N7O2/c1-4-5-6-9-12(24)17-15-19-14(22(2)3)20-16-18-13(21-23(15)16)11-8-7-10-25-11/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19,20,21,24)
InChIKeyMXGNPZRQEUOQFW-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.36
Rot. Bonds7

About N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide

N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide (PubChem CID 46885550) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide
PubChem CID46885550
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC NameN-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C16H21N7O2/c1-4-5-6-9-12(24)17-15-19-14(22(2)3)20-16-18-13(21-23(15)16)11-8-7-10-25-11/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19,20,21,24)
InChIKeyMXGNPZRQEUOQFW-UHFFFAOYSA-N
XLogP2.36
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide?
The IUPAC name of N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide (CID 46885550) is N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide.
What is the SMILES notation for N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide?
The canonical SMILES for N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide is CCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12.
What is the InChIKey of N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide?
The InChIKey is MXGNPZRQEUOQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-4-5-6-9-12(24)17-15-19-14(22(2)3)20-16-18-13(21-23(15)16)11-8-7-10-25-11/h7-8,10H,4-6,9H2,1-3H3,(H,17,18,19,20,21,24).
What are the key properties of N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide?
N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide has a molecular weight of 343.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]hexanamide is sourced from PubChem (CID 46885550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).