4-(benzotriazol-1-yl)butyl acetate

C12H15N3O2 — CID 3611762

IUPAC4-(benzotriazol-1-yl)butyl acetate
SMILESCC(=O)OCCCCn1nnc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-10(16)17-9-5-4-8-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyGKHCGILKMFXCBX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.77
Rot. Bonds5

About 4-(benzotriazol-1-yl)butyl acetate

4-(benzotriazol-1-yl)butyl acetate (PubChem CID 3611762) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)butyl acetate.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)butyl acetate
PubChem CID3611762
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(benzotriazol-1-yl)butyl acetate
SMILESCC(=O)OCCCCn1nnc2ccccc21
InChIInChI=1S/C12H15N3O2/c1-10(16)17-9-5-4-8-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7H,4-5,8-9H2,1H3
InChIKeyGKHCGILKMFXCBX-UHFFFAOYSA-N
XLogP1.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
acetic acid;1-octylbenzotriazole
CID 175150004
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
1-tridecylbenzotriazole
CID 21059042
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
silver 1-octylbenzotriazole
CID 19818350
4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
CID 166061815
1-(3-chloropropyl)benzotriazole
CID 5243938
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)butyl acetate?
The IUPAC name of 4-(benzotriazol-1-yl)butyl acetate (CID 3611762) is 4-(benzotriazol-1-yl)butyl acetate.
What is the SMILES notation for 4-(benzotriazol-1-yl)butyl acetate?
The canonical SMILES for 4-(benzotriazol-1-yl)butyl acetate is CC(=O)OCCCCn1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)butyl acetate?
The InChIKey is GKHCGILKMFXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-10(16)17-9-5-4-8-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7H,4-5,8-9H2,1H3.
What are the key properties of 4-(benzotriazol-1-yl)butyl acetate?
4-(benzotriazol-1-yl)butyl acetate has a molecular weight of 233.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)butyl acetate is sourced from PubChem (CID 3611762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).