1-pentylbenzotriazole

C11H15N3 — CID 3708772

IUPAC1-pentylbenzotriazole
SMILESCCCCCn1nnc2ccccc21
InChIInChI=1S/C11H15N3/c1-2-3-6-9-14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyLQLGITWCPFIIHP-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.62
Rot. Bonds4

About 1-pentylbenzotriazole

1-pentylbenzotriazole (PubChem CID 3708772) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-pentylbenzotriazole.

Molecular Properties

Compound Name1-pentylbenzotriazole
PubChem CID3708772
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name1-pentylbenzotriazole
SMILESCCCCCn1nnc2ccccc21
InChIInChI=1S/C11H15N3/c1-2-3-6-9-14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyLQLGITWCPFIIHP-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentylbenzotriazole?
The IUPAC name of 1-pentylbenzotriazole (CID 3708772) is 1-pentylbenzotriazole.
What is the SMILES notation for 1-pentylbenzotriazole?
The canonical SMILES for 1-pentylbenzotriazole is CCCCCn1nnc2ccccc21.
What is the InChIKey of 1-pentylbenzotriazole?
The InChIKey is LQLGITWCPFIIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-2-3-6-9-14-11-8-5-4-7-10(11)12-13-14/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 1-pentylbenzotriazole?
1-pentylbenzotriazole has a molecular weight of 189.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylbenzotriazole is sourced from PubChem (CID 3708772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).