1-ethylbenzotriazole

C8H9N3 — CID 27939

IUPAC1-ethylbenzotriazole
SMILESCCn1nnc2ccccc21
InChIInChI=1S/C8H9N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h3-6H,2H2,1H3
InChIKeyVGCWCUQMEWJQSU-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.45
Rot. Bonds1

About 1-ethylbenzotriazole

1-ethylbenzotriazole (PubChem CID 27939) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-ethylbenzotriazole.

Molecular Properties

Compound Name1-ethylbenzotriazole
PubChem CID27939
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-ethylbenzotriazole
SMILESCCn1nnc2ccccc21
InChIInChI=1S/C8H9N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h3-6H,2H2,1H3
InChIKeyVGCWCUQMEWJQSU-UHFFFAOYSA-N
XLogP1.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylbenzotriazole?
The IUPAC name of 1-ethylbenzotriazole (CID 27939) is 1-ethylbenzotriazole.
What is the SMILES notation for 1-ethylbenzotriazole?
The canonical SMILES for 1-ethylbenzotriazole is CCn1nnc2ccccc21.
What is the InChIKey of 1-ethylbenzotriazole?
The InChIKey is VGCWCUQMEWJQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-11-8-6-4-3-5-7(8)9-10-11/h3-6H,2H2,1H3.
What are the key properties of 1-ethylbenzotriazole?
1-ethylbenzotriazole has a molecular weight of 147.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylbenzotriazole is sourced from PubChem (CID 27939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).