1-(5-chloropent-1-en-3-yl)benzotriazole

C11H12ClN3 — CID 4556239

IUPAC1-(5-chloropent-1-en-3-yl)benzotriazole
SMILESC=CC(CCCl)n1nnc2ccccc21
InChIInChI=1S/C11H12ClN3/c1-2-9(7-8-12)15-11-6-4-3-5-10(11)13-14-15/h2-6,9H,1,7-8H2
InChIKeyDDNJEGZUGCZJJA-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.79
Rot. Bonds4

About 1-(5-chloropent-1-en-3-yl)benzotriazole

1-(5-chloropent-1-en-3-yl)benzotriazole (PubChem CID 4556239) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(5-chloropent-1-en-3-yl)benzotriazole.

Molecular Properties

Compound Name1-(5-chloropent-1-en-3-yl)benzotriazole
PubChem CID4556239
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name1-(5-chloropent-1-en-3-yl)benzotriazole
SMILESC=CC(CCCl)n1nnc2ccccc21
InChIInChI=1S/C11H12ClN3/c1-2-9(7-8-12)15-11-6-4-3-5-10(11)13-14-15/h2-6,9H,1,7-8H2
InChIKeyDDNJEGZUGCZJJA-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzotriazol-1-yl)prop-2-enyliminophosphanium
CID 173283715
1-[1-(4-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308449
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
1-[1-(3-chlorophenyl)prop-2-enyl]benzotriazole
CID 102308451
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
N-[2-(benzotriazol-1-yl)propyl]-2-methylpropan-1-amine
CID 62448568
2-(benzotriazol-1-yl)-1-cyclohexylbut-3-en-1-ol
CID 4680399
1-(pent-1-en-3-yloxymethyl)benzotriazole
CID 3729105

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-1-en-3-yl)benzotriazole?
The IUPAC name of 1-(5-chloropent-1-en-3-yl)benzotriazole (CID 4556239) is 1-(5-chloropent-1-en-3-yl)benzotriazole.
What is the SMILES notation for 1-(5-chloropent-1-en-3-yl)benzotriazole?
The canonical SMILES for 1-(5-chloropent-1-en-3-yl)benzotriazole is C=CC(CCCl)n1nnc2ccccc21.
What is the InChIKey of 1-(5-chloropent-1-en-3-yl)benzotriazole?
The InChIKey is DDNJEGZUGCZJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-2-9(7-8-12)15-11-6-4-3-5-10(11)13-14-15/h2-6,9H,1,7-8H2.
What are the key properties of 1-(5-chloropent-1-en-3-yl)benzotriazole?
1-(5-chloropent-1-en-3-yl)benzotriazole has a molecular weight of 221.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-1-en-3-yl)benzotriazole is sourced from PubChem (CID 4556239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).