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

C12H22N6O2 — CID 106209559

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)n1cc(CCCCN)nn1
InChIInChI=1S/C12H22N6O2/c1-3-14-12(20)15-11(19)9(2)18-8-10(16-17-18)6-4-5-7-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,19,20)
InChIKeyTYZQQENHGSFVBE-UHFFFAOYSA-N
MW282.35 g/mol
LogP-0.03
Rot. Bonds7

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

2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide (PubChem CID 106209559) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
PubChem CID106209559
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)n1cc(CCCCN)nn1
InChIInChI=1S/C12H22N6O2/c1-3-14-12(20)15-11(19)9(2)18-8-10(16-17-18)6-4-5-7-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,19,20)
InChIKeyTYZQQENHGSFVBE-UHFFFAOYSA-N
XLogP-0.03
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butylpropanamide
CID 106209360
2-[4-(2-aminoethyl)triazol-1-yl]-N-methylpropanamide
CID 116642219
2-[4-(3-aminopropyl)triazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 106220722
2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylpropanamide
CID 66194489
2-amino-3-[1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735018
2-[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]-N-propylpropanamide
CID 114778173
2-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62401695
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(3-methoxypropyl)propanamide
CID 66194678
2-[4-(hydroxymethyl)triazol-1-yl]-N-propylpropanamide
CID 62400159
2-[4-(aminomethyl)triazol-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 82202074
(3S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 126547383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide (CID 106209559) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)n1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is TYZQQENHGSFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-3-14-12(20)15-11(19)9(2)18-8-10(16-17-18)6-4-5-7-13/h8-9H,3-7,13H2,1-2H3,(H2,14,15,19,20).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 282.35 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 106209559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).