2-amino-N-butyl-6-(triazol-1-yl)hexanamide

C12H23N5O — CID 123760210

IUPAC2-amino-N-butyl-6-(triazol-1-yl)hexanamide
SMILESCCCCNC(=O)C(N)CCCCn1ccnn1
InChIInChI=1S/C12H23N5O/c1-2-3-7-14-12(18)11(13)6-4-5-9-17-10-8-15-16-17/h8,10-11H,2-7,9,13H2,1H3,(H,14,18)
InChIKeyZZCYLVCIARRHNI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.69
Rot. Bonds9

About 2-amino-N-butyl-6-(triazol-1-yl)hexanamide

2-amino-N-butyl-6-(triazol-1-yl)hexanamide (PubChem CID 123760210) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-amino-N-butyl-6-(triazol-1-yl)hexanamide.

Molecular Properties

Compound Name2-amino-N-butyl-6-(triazol-1-yl)hexanamide
PubChem CID123760210
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name2-amino-N-butyl-6-(triazol-1-yl)hexanamide
SMILESCCCCNC(=O)C(N)CCCCn1ccnn1
InChIInChI=1S/C12H23N5O/c1-2-3-7-14-12(18)11(13)6-4-5-9-17-10-8-15-16-17/h8,10-11H,2-7,9,13H2,1H3,(H,14,18)
InChIKeyZZCYLVCIARRHNI-UHFFFAOYSA-N
XLogP0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.69
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-amino-N-butyl-6-(triazol-1-yl)hexanamide?
The IUPAC name of 2-amino-N-butyl-6-(triazol-1-yl)hexanamide (CID 123760210) is 2-amino-N-butyl-6-(triazol-1-yl)hexanamide.
What is the SMILES notation for 2-amino-N-butyl-6-(triazol-1-yl)hexanamide?
The canonical SMILES for 2-amino-N-butyl-6-(triazol-1-yl)hexanamide is CCCCNC(=O)C(N)CCCCn1ccnn1.
What is the InChIKey of 2-amino-N-butyl-6-(triazol-1-yl)hexanamide?
The InChIKey is ZZCYLVCIARRHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-2-3-7-14-12(18)11(13)6-4-5-9-17-10-8-15-16-17/h8,10-11H,2-7,9,13H2,1H3,(H,14,18).
What are the key properties of 2-amino-N-butyl-6-(triazol-1-yl)hexanamide?
2-amino-N-butyl-6-(triazol-1-yl)hexanamide has a molecular weight of 253.35 g/mol, XLogP of 0.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-6-(triazol-1-yl)hexanamide is sourced from PubChem (CID 123760210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).