1-(pent-1-en-3-yloxymethyl)benzotriazole

C12H15N3O — CID 3729105

IUPAC1-(pent-1-en-3-yloxymethyl)benzotriazole
SMILESC=CC(CC)OCn1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-10(4-2)16-9-15-12-8-6-5-7-11(12)13-14-15/h3,5-8,10H,1,4,9H2,2H3
InChIKeyJDLGDEKONSXRTL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.37
Rot. Bonds5

About 1-(pent-1-en-3-yloxymethyl)benzotriazole

1-(pent-1-en-3-yloxymethyl)benzotriazole (PubChem CID 3729105) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(pent-1-en-3-yloxymethyl)benzotriazole.

Molecular Properties

Compound Name1-(pent-1-en-3-yloxymethyl)benzotriazole
PubChem CID3729105
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(pent-1-en-3-yloxymethyl)benzotriazole
SMILESC=CC(CC)OCn1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-10(4-2)16-9-15-12-8-6-5-7-11(12)13-14-15/h3,5-8,10H,1,4,9H2,2H3
InChIKeyJDLGDEKONSXRTL-UHFFFAOYSA-N
XLogP2.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(phenoxymethyl)benzotriazole
CID 640750
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632
1-(phenylmethoxymethyl)benzotriazole
CID 3697434
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
1-tridecylbenzotriazole
CID 21059042
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915

Frequently Asked Questions

What is the IUPAC name of 1-(pent-1-en-3-yloxymethyl)benzotriazole?
The IUPAC name of 1-(pent-1-en-3-yloxymethyl)benzotriazole (CID 3729105) is 1-(pent-1-en-3-yloxymethyl)benzotriazole.
What is the SMILES notation for 1-(pent-1-en-3-yloxymethyl)benzotriazole?
The canonical SMILES for 1-(pent-1-en-3-yloxymethyl)benzotriazole is C=CC(CC)OCn1nnc2ccccc21.
What is the InChIKey of 1-(pent-1-en-3-yloxymethyl)benzotriazole?
The InChIKey is JDLGDEKONSXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-10(4-2)16-9-15-12-8-6-5-7-11(12)13-14-15/h3,5-8,10H,1,4,9H2,2H3.
What are the key properties of 1-(pent-1-en-3-yloxymethyl)benzotriazole?
1-(pent-1-en-3-yloxymethyl)benzotriazole has a molecular weight of 217.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-1-en-3-yloxymethyl)benzotriazole is sourced from PubChem (CID 3729105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).