2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide

C13H25N5O — CID 106209360

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)n1cc(CCCCN)nn1
InChIInChI=1S/C13H25N5O/c1-3-4-9-15-13(19)11(2)18-10-12(16-17-18)7-5-6-8-14/h10-11H,3-9,14H2,1-2H3,(H,15,19)
InChIKeyWHUDDPXWVQEDOZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP1.04
Rot. Bonds9

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide (PubChem CID 106209360) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide
PubChem CID106209360
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)n1cc(CCCCN)nn1
InChIInChI=1S/C13H25N5O/c1-3-4-9-15-13(19)11(2)18-10-12(16-17-18)7-5-6-8-14/h10-11H,3-9,14H2,1-2H3,(H,15,19)
InChIKeyWHUDDPXWVQEDOZ-UHFFFAOYSA-N
XLogP1.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 51.04
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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Related Compounds

2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
CID 106209559
2-[4-(2-aminoethyl)triazol-1-yl]-N-methylpropanamide
CID 116642219
2-[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]-N-propylpropanamide
CID 114778173
2-[4-(hydroxymethyl)triazol-1-yl]-N-propylpropanamide
CID 62400159
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(3-methoxypropyl)propanamide
CID 66194678
2-[4-(3-aminopropyl)triazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 106220722
N-(3-methoxypropyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propanamide
CID 66194740
2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylpropanamide
CID 66194489
2-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62401695
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide (CID 106209360) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide is CCCCNC(=O)C(C)n1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide?
The InChIKey is WHUDDPXWVQEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O/c1-3-4-9-15-13(19)11(2)18-10-12(16-17-18)7-5-6-8-14/h10-11H,3-9,14H2,1-2H3,(H,15,19).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide has a molecular weight of 267.38 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-butylpropanamide is sourced from PubChem (CID 106209360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).