1-(1,2,4-triazol-1-yl)undecan-3-amine

C13H26N4 — CID 67858312

IUPAC1-(1,2,4-triazol-1-yl)undecan-3-amine
SMILESCCCCCCCCC(N)CCn1cncn1
InChIInChI=1S/C13H26N4/c1-2-3-4-5-6-7-8-13(14)9-10-17-12-15-11-16-17/h11-13H,2-10,14H2,1H3
InChIKeyGCSCYEINSHXJMI-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.75
Rot. Bonds10

About 1-(1,2,4-triazol-1-yl)undecan-3-amine

1-(1,2,4-triazol-1-yl)undecan-3-amine (PubChem CID 67858312) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)undecan-3-amine.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)undecan-3-amine
PubChem CID67858312
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name1-(1,2,4-triazol-1-yl)undecan-3-amine
SMILESCCCCCCCCC(N)CCn1cncn1
InChIInChI=1S/C13H26N4/c1-2-3-4-5-6-7-8-13(14)9-10-17-12-15-11-16-17/h11-13H,2-10,14H2,1H3
InChIKeyGCSCYEINSHXJMI-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(1,2,4-triazol-1-yl)undecan-3-amine?
The IUPAC name of 1-(1,2,4-triazol-1-yl)undecan-3-amine (CID 67858312) is 1-(1,2,4-triazol-1-yl)undecan-3-amine.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)undecan-3-amine?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)undecan-3-amine is CCCCCCCCC(N)CCn1cncn1.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)undecan-3-amine?
The InChIKey is GCSCYEINSHXJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-2-3-4-5-6-7-8-13(14)9-10-17-12-15-11-16-17/h11-13H,2-10,14H2,1H3.
What are the key properties of 1-(1,2,4-triazol-1-yl)undecan-3-amine?
1-(1,2,4-triazol-1-yl)undecan-3-amine has a molecular weight of 238.38 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)undecan-3-amine is sourced from PubChem (CID 67858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).