1-[4-(chloromethyl)-3-pyridinyl]benzotriazole

C12H9ClN4 — CID 105067552

IUPAC1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
SMILESClCc1ccncc1-n1nnc2ccccc21
InChIInChI=1S/C12H9ClN4/c13-7-9-5-6-14-8-12(9)17-11-4-2-1-3-10(11)15-16-17/h1-6,8H,7H2
InChIKeyWEHZBXRJVKPFNB-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.55
Rot. Bonds2

About 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole

1-[4-(chloromethyl)-3-pyridinyl]benzotriazole (PubChem CID 105067552) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
PubChem CID105067552
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
SMILESClCc1ccncc1-n1nnc2ccccc21
InChIInChI=1S/C12H9ClN4/c13-7-9-5-6-14-8-12(9)17-11-4-2-1-3-10(11)15-16-17/h1-6,8H,7H2
InChIKeyWEHZBXRJVKPFNB-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole?
The IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole (CID 105067552) is 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole.
What is the SMILES notation for 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole?
The canonical SMILES for 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole is ClCc1ccncc1-n1nnc2ccccc21.
What is the InChIKey of 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole?
The InChIKey is WEHZBXRJVKPFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c13-7-9-5-6-14-8-12(9)17-11-4-2-1-3-10(11)15-16-17/h1-6,8H,7H2.
What are the key properties of 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole?
1-[4-(chloromethyl)-3-pyridinyl]benzotriazole has a molecular weight of 244.69 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-pyridinyl]benzotriazole is sourced from PubChem (CID 105067552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).