1-(chloromethyl)benzotriazol-5-amine

C7H7ClN4 — CID 134294828

IUPAC1-(chloromethyl)benzotriazol-5-amine
SMILESNc1ccc2c(c1)nnn2CCl
InChIInChI=1S/C7H7ClN4/c8-4-12-7-2-1-5(9)3-6(7)10-11-12/h1-3H,4,9H2
InChIKeyMAQVATLJAHZTRB-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.21
Rot. Bonds1

About 1-(chloromethyl)benzotriazol-5-amine

1-(chloromethyl)benzotriazol-5-amine (PubChem CID 134294828) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 1-(chloromethyl)benzotriazol-5-amine.

Molecular Properties

Compound Name1-(chloromethyl)benzotriazol-5-amine
PubChem CID134294828
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name1-(chloromethyl)benzotriazol-5-amine
SMILESNc1ccc2c(c1)nnn2CCl
InChIInChI=1S/C7H7ClN4/c8-4-12-7-2-1-5(9)3-6(7)10-11-12/h1-3H,4,9H2
InChIKeyMAQVATLJAHZTRB-UHFFFAOYSA-N
XLogP1.21
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)benzotriazol-5-amine?
The IUPAC name of 1-(chloromethyl)benzotriazol-5-amine (CID 134294828) is 1-(chloromethyl)benzotriazol-5-amine.
What is the SMILES notation for 1-(chloromethyl)benzotriazol-5-amine?
The canonical SMILES for 1-(chloromethyl)benzotriazol-5-amine is Nc1ccc2c(c1)nnn2CCl.
What is the InChIKey of 1-(chloromethyl)benzotriazol-5-amine?
The InChIKey is MAQVATLJAHZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c8-4-12-7-2-1-5(9)3-6(7)10-11-12/h1-3H,4,9H2.
What are the key properties of 1-(chloromethyl)benzotriazol-5-amine?
1-(chloromethyl)benzotriazol-5-amine has a molecular weight of 182.61 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)benzotriazol-5-amine is sourced from PubChem (CID 134294828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).