5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine

C15H28N8 — CID 169209981

IUPAC5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCCCCCCCCCCc2nc(N)n[nH]2)n1
InChIInChI=1S/C15H28N8/c16-14-18-12(20-22-14)10-8-6-4-2-1-3-5-7-9-11-13-19-15(17)23-21-13/h1-11H2,(H3,16,18,20,22)(H3,17,19,21,23)
InChIKeyVXHVJCLFBWKJFU-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.38
Rot. Bonds12

About 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine

5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine (PubChem CID 169209981) has the molecular formula C15H28N8 and a molecular weight of 320.45 g/mol. Its IUPAC name is 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine
PubChem CID169209981
Molecular FormulaC15H28N8
Molecular Weight320.45 g/mol
Exact Mass320.24
IUPAC Name5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCCCCCCCCCCc2nc(N)n[nH]2)n1
InChIInChI=1S/C15H28N8/c16-14-18-12(20-22-14)10-8-6-4-2-1-3-5-7-9-11-13-19-15(17)23-21-13/h1-11H2,(H3,16,18,20,22)(H3,17,19,21,23)
InChIKeyVXHVJCLFBWKJFU-UHFFFAOYSA-N
XLogP2.38
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine (CID 169209981) is 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CCCCCCCCCCCc2nc(N)n[nH]2)n1.
What is the InChIKey of 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is VXHVJCLFBWKJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8/c16-14-18-12(20-22-14)10-8-6-4-2-1-3-5-7-9-11-13-19-15(17)23-21-13/h1-11H2,(H3,16,18,20,22)(H3,17,19,21,23).
What are the key properties of 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine?
5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 320.45 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 169209981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).