1-(2-methylprop-2-enyl)benzotriazole

C10H11N3 — CID 853613

IUPAC1-(2-methylprop-2-enyl)benzotriazole
SMILESC=C(C)Cn1nnc2ccccc21
InChIInChI=1S/C10H11N3/c1-8(2)7-13-10-6-4-3-5-9(10)11-12-13/h3-6H,1,7H2,2H3
InChIKeyTWMGOLSYRXAUBL-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.01
Rot. Bonds2

About 1-(2-methylprop-2-enyl)benzotriazole

1-(2-methylprop-2-enyl)benzotriazole (PubChem CID 853613) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)benzotriazole.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)benzotriazole
PubChem CID853613
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name1-(2-methylprop-2-enyl)benzotriazole
SMILESC=C(C)Cn1nnc2ccccc21
InChIInChI=1S/C10H11N3/c1-8(2)7-13-10-6-4-3-5-9(10)11-12-13/h3-6H,1,7H2,2H3
InChIKeyTWMGOLSYRXAUBL-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.01
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)benzotriazole?
The IUPAC name of 1-(2-methylprop-2-enyl)benzotriazole (CID 853613) is 1-(2-methylprop-2-enyl)benzotriazole.
What is the SMILES notation for 1-(2-methylprop-2-enyl)benzotriazole?
The canonical SMILES for 1-(2-methylprop-2-enyl)benzotriazole is C=C(C)Cn1nnc2ccccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)benzotriazole?
The InChIKey is TWMGOLSYRXAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-8(2)7-13-10-6-4-3-5-9(10)11-12-13/h3-6H,1,7H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)benzotriazole?
1-(2-methylprop-2-enyl)benzotriazole has a molecular weight of 173.22 g/mol, XLogP of 2.01, 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)benzotriazole is sourced from PubChem (CID 853613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).