1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine

C8H14N8 — CID 57161852

IUPAC1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine
SMILESNc1cn(CCCCn2cc(N)nn2)nn1
InChIInChI=1S/C8H14N8/c9-7-5-15(13-11-7)3-1-2-4-16-6-8(10)12-14-16/h5-6H,1-4,9-10H2
InChIKeyUGVIMTCSOXWUSQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.49
Rot. Bonds5

About 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine

1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine (PubChem CID 57161852) has the molecular formula C8H14N8 and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine.

Molecular Properties

Compound Name1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine
PubChem CID57161852
Molecular FormulaC8H14N8
Molecular Weight222.26 g/mol
Exact Mass222.13
IUPAC Name1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine
SMILESNc1cn(CCCCn2cc(N)nn2)nn1
InChIInChI=1S/C8H14N8/c9-7-5-15(13-11-7)3-1-2-4-16-6-8(10)12-14-16/h5-6H,1-4,9-10H2
InChIKeyUGVIMTCSOXWUSQ-UHFFFAOYSA-N
XLogP-0.49
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine?
The IUPAC name of 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine (CID 57161852) is 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine.
What is the SMILES notation for 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine?
The canonical SMILES for 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine is Nc1cn(CCCCn2cc(N)nn2)nn1.
What is the InChIKey of 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine?
The InChIKey is UGVIMTCSOXWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N8/c9-7-5-15(13-11-7)3-1-2-4-16-6-8(10)12-14-16/h5-6H,1-4,9-10H2.
What are the key properties of 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine?
1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine has a molecular weight of 222.26 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminotriazol-1-yl)butyl]triazol-4-amine is sourced from PubChem (CID 57161852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).