N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide

C12H23N5O — CID 66193355

IUPACN,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
SMILESCCCNCc1cn(CCCC(=O)N(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-4-7-13-9-11-10-17(15-14-11)8-5-6-12(18)16(2)3/h10,13H,4-9H2,1-3H3
InChIKeyFQKPHBWPKWLKBI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.65
Rot. Bonds8

About N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide

N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide (PubChem CID 66193355) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
PubChem CID66193355
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide
SMILESCCCNCc1cn(CCCC(=O)N(C)C)nn1
InChIInChI=1S/C12H23N5O/c1-4-7-13-9-11-10-17(15-14-11)8-5-6-12(18)16(2)3/h10,13H,4-9H2,1-3H3
InChIKeyFQKPHBWPKWLKBI-UHFFFAOYSA-N
XLogP0.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
4-[4-[(cyclopropylamino)methyl]triazol-1-yl]-N,N-dimethylbutanamide
CID 66192832
N-ethyl-N-methyl-2-[4-(propylaminomethyl)triazol-1-yl]acetamide
CID 66194702
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]pentan-1-amine
CID 55074649
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-N,N-dimethylacetamide
CID 66270736
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
4-(4-formyltriazol-1-yl)-N,N-dimethylbutanamide
CID 66214983
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
N-[[1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62428469

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide?
The IUPAC name of N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide (CID 66193355) is N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide.
What is the SMILES notation for N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide?
The canonical SMILES for N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide is CCCNCc1cn(CCCC(=O)N(C)C)nn1.
What is the InChIKey of N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide?
The InChIKey is FQKPHBWPKWLKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-4-7-13-9-11-10-17(15-14-11)8-5-6-12(18)16(2)3/h10,13H,4-9H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide?
N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide has a molecular weight of 253.35 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(propylaminomethyl)triazol-1-yl]butanamide is sourced from PubChem (CID 66193355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).