N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide

C12H21N5O2 — CID 167413173

IUPACN-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide
SMILESCNCc1cn(CCCNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C12H21N5O2/c1-10(18)4-5-12(19)14-6-3-7-17-9-11(8-13-2)15-16-17/h9,13H,3-8H2,1-2H3,(H,14,19)
InChIKeyIQVPHSHJLNTUDU-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.13
Rot. Bonds9

About N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide

N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide (PubChem CID 167413173) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide
PubChem CID167413173
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide
SMILESCNCc1cn(CCCNC(=O)CCC(C)=O)nn1
InChIInChI=1S/C12H21N5O2/c1-10(18)4-5-12(19)14-6-3-7-17-9-11(8-13-2)15-16-17/h9,13H,3-8H2,1-2H3,(H,14,19)
InChIKeyIQVPHSHJLNTUDU-UHFFFAOYSA-N
XLogP-0.13
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide?
The IUPAC name of N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide (CID 167413173) is N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide.
What is the SMILES notation for N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide?
The canonical SMILES for N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide is CNCc1cn(CCCNC(=O)CCC(C)=O)nn1.
What is the InChIKey of N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide?
The InChIKey is IQVPHSHJLNTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-10(18)4-5-12(19)14-6-3-7-17-9-11(8-13-2)15-16-17/h9,13H,3-8H2,1-2H3,(H,14,19).
What are the key properties of N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide?
N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide has a molecular weight of 267.33 g/mol, XLogP of -0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-4-oxopentanamide is sourced from PubChem (CID 167413173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).