5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine

C8H15N5 — CID 112597183

IUPAC5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESC=CCC(N)c1nnc(NC)n1C
InChIInChI=1S/C8H15N5/c1-4-5-6(9)7-11-12-8(10-2)13(7)3/h4,6H,1,5,9H2,2-3H3,(H,10,12)
InChIKeyZKVYBSNJJZITEV-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.43
Rot. Bonds4

About 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 112597183) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID112597183
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESC=CCC(N)c1nnc(NC)n1C
InChIInChI=1S/C8H15N5/c1-4-5-6(9)7-11-12-8(10-2)13(7)3/h4,6H,1,5,9H2,2-3H3,(H,10,12)
InChIKeyZKVYBSNJJZITEV-UHFFFAOYSA-N
XLogP0.43
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 112597183) is 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine is C=CCC(N)c1nnc(NC)n1C.
What is the InChIKey of 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is ZKVYBSNJJZITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-4-5-6(9)7-11-12-8(10-2)13(7)3/h4,6H,1,5,9H2,2-3H3,(H,10,12).
What are the key properties of 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 181.24 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminobut-3-enyl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).