1-(3-chloropropyl)benzotriazole

C9H10ClN3 — CID 5243938

IUPAC1-(3-chloropropyl)benzotriazole
SMILESClCCCn1nnc2ccccc21
InChIInChI=1S/C9H10ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7H2
InChIKeyBOLXBKJGTKEMDQ-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.06
Rot. Bonds3

About 1-(3-chloropropyl)benzotriazole

1-(3-chloropropyl)benzotriazole (PubChem CID 5243938) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 1-(3-chloropropyl)benzotriazole.

Molecular Properties

Compound Name1-(3-chloropropyl)benzotriazole
PubChem CID5243938
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name1-(3-chloropropyl)benzotriazole
SMILESClCCCn1nnc2ccccc21
InChIInChI=1S/C9H10ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7H2
InChIKeyBOLXBKJGTKEMDQ-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
1-(3-chloropropyl)-6-fluorobenzotriazole
CID 118386847
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
acetic acid;1-octylbenzotriazole
CID 175150004
1-[3-(2,3-dimethylphenoxy)propyl]benzotriazole
CID 2987716
N-[3-(benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
CID 46991221

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)benzotriazole?
The IUPAC name of 1-(3-chloropropyl)benzotriazole (CID 5243938) is 1-(3-chloropropyl)benzotriazole.
What is the SMILES notation for 1-(3-chloropropyl)benzotriazole?
The canonical SMILES for 1-(3-chloropropyl)benzotriazole is ClCCCn1nnc2ccccc21.
What is the InChIKey of 1-(3-chloropropyl)benzotriazole?
The InChIKey is BOLXBKJGTKEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-(3-chloropropyl)benzotriazole?
1-(3-chloropropyl)benzotriazole has a molecular weight of 195.65 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)benzotriazole is sourced from PubChem (CID 5243938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).