ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide

C13H27N5O — CID 155752278

IUPACethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide
SMILESCC.CNCc1cn(CCCNC(=O)C(C)C)nn1
InChIInChI=1S/C11H21N5O.C2H6/c1-9(2)11(17)13-5-4-6-16-8-10(7-12-3)14-15-16;1-2/h8-9,12H,4-7H2,1-3H3,(H,13,17);1-2H3
InChIKeyNXGRKZDXQXDREJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.19
Rot. Bonds7

About ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide

ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide (PubChem CID 155752278) has the molecular formula C13H27N5O and a molecular weight of 269.39 g/mol. Its IUPAC name is ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide.

Molecular Properties

Compound Nameethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide
PubChem CID155752278
Molecular FormulaC13H27N5O
Molecular Weight269.39 g/mol
Exact Mass269.22
IUPAC Nameethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide
SMILESCC.CNCc1cn(CCCNC(=O)C(C)C)nn1
InChIInChI=1S/C11H21N5O.C2H6/c1-9(2)11(17)13-5-4-6-16-8-10(7-12-3)14-15-16;1-2/h8-9,12H,4-7H2,1-3H3,(H,13,17);1-2H3
InChIKeyNXGRKZDXQXDREJ-UHFFFAOYSA-N
XLogP1.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide?
The IUPAC name of ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide (CID 155752278) is ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide.
What is the SMILES notation for ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide?
The canonical SMILES for ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide is CC.CNCc1cn(CCCNC(=O)C(C)C)nn1.
What is the InChIKey of ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide?
The InChIKey is NXGRKZDXQXDREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O.C2H6/c1-9(2)11(17)13-5-4-6-16-8-10(7-12-3)14-15-16;1-2/h8-9,12H,4-7H2,1-3H3,(H,13,17);1-2H3.
What are the key properties of ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide?
ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide has a molecular weight of 269.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]propanamide is sourced from PubChem (CID 155752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).