2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide

C12H23N5O — CID 167375510

IUPAC2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide
SMILESCC(C)NCCCn1cc(NC(=O)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-9(2)12(18)14-11-8-17(16-15-11)7-5-6-13-10(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,18)
InChIKeyAIQWNQOUUHDQNG-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.26
Rot. Bonds7

About 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide

2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide (PubChem CID 167375510) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide
PubChem CID167375510
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide
SMILESCC(C)NCCCn1cc(NC(=O)C(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-9(2)12(18)14-11-8-17(16-15-11)7-5-6-13-10(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,18)
InChIKeyAIQWNQOUUHDQNG-UHFFFAOYSA-N
XLogP1.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.26
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 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide?
The IUPAC name of 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide (CID 167375510) is 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide?
The canonical SMILES for 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide is CC(C)NCCCn1cc(NC(=O)C(C)C)nn1.
What is the InChIKey of 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide?
The InChIKey is AIQWNQOUUHDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-9(2)12(18)14-11-8-17(16-15-11)7-5-6-13-10(3)4/h8-10,13H,5-7H2,1-4H3,(H,14,18).
What are the key properties of 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide?
2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide has a molecular weight of 253.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]propanamide is sourced from PubChem (CID 167375510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).