N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide

C12H23N5O — CID 155741044

IUPACN-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide
SMILESCCNCCCn1cc(CNC(=O)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-4-13-6-5-7-17-9-11(15-16-17)8-14-12(18)10(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,18)
InChIKeyNXFWEHRYGPMVSR-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.55
Rot. Bonds8

About N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide

N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 155741044) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide
PubChem CID155741044
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide
SMILESCCNCCCn1cc(CNC(=O)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-4-13-6-5-7-17-9-11(15-16-17)8-14-12(18)10(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,18)
InChIKeyNXFWEHRYGPMVSR-UHFFFAOYSA-N
XLogP0.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.55
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 N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide (CID 155741044) is N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide is CCNCCCn1cc(CNC(=O)C(C)C)nn1.
What is the InChIKey of N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is NXFWEHRYGPMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-4-13-6-5-7-17-9-11(15-16-17)8-14-12(18)10(2)3/h9-10,13H,4-8H2,1-3H3,(H,14,18).
What are the key properties of N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide?
N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 253.35 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(ethylamino)propyl]triazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155741044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).