1-(2-methylprop-2-enyl)-1,2,4-triazole

C6H9N3 — CID 13133624

IUPAC1-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cn1cncn1
InChIInChI=1S/C6H9N3/c1-6(2)3-9-5-7-4-8-9/h4-5H,1,3H2,2H3
InChIKeyBNDONPDHLCXXRG-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.85
Rot. Bonds2

About 1-(2-methylprop-2-enyl)-1,2,4-triazole

1-(2-methylprop-2-enyl)-1,2,4-triazole (PubChem CID 13133624) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-1,2,4-triazole
PubChem CID13133624
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name1-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cn1cncn1
InChIInChI=1S/C6H9N3/c1-6(2)3-9-5-7-4-8-9/h4-5H,1,3H2,2H3
InChIKeyBNDONPDHLCXXRG-UHFFFAOYSA-N
XLogP0.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-methylprop-2-enyl)-1,2,4-triazole?
The IUPAC name of 1-(2-methylprop-2-enyl)-1,2,4-triazole (CID 13133624) is 1-(2-methylprop-2-enyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-methylprop-2-enyl)-1,2,4-triazole is C=C(C)Cn1cncn1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-1,2,4-triazole?
The InChIKey is BNDONPDHLCXXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-6(2)3-9-5-7-4-8-9/h4-5H,1,3H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-1,2,4-triazole?
1-(2-methylprop-2-enyl)-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-1,2,4-triazole is sourced from PubChem (CID 13133624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).