1-ethyl-4-methylbenzotriazole

C9H11N3 — CID 121401272

IUPAC1-ethyl-4-methylbenzotriazole
SMILESCCn1nnc2c(C)cccc21
InChIInChI=1S/C9H11N3/c1-3-12-8-6-4-5-7(2)9(8)10-11-12/h4-6H,3H2,1-2H3
InChIKeyNSEQWNJPSGMYDA-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.76
Rot. Bonds1

About 1-ethyl-4-methylbenzotriazole

1-ethyl-4-methylbenzotriazole (PubChem CID 121401272) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzotriazole.

Molecular Properties

Compound Name1-ethyl-4-methylbenzotriazole
PubChem CID121401272
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-ethyl-4-methylbenzotriazole
SMILESCCn1nnc2c(C)cccc21
InChIInChI=1S/C9H11N3/c1-3-12-8-6-4-5-7(2)9(8)10-11-12/h4-6H,3H2,1-2H3
InChIKeyNSEQWNJPSGMYDA-UHFFFAOYSA-N
XLogP1.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzotriazole?
The IUPAC name of 1-ethyl-4-methylbenzotriazole (CID 121401272) is 1-ethyl-4-methylbenzotriazole.
What is the SMILES notation for 1-ethyl-4-methylbenzotriazole?
The canonical SMILES for 1-ethyl-4-methylbenzotriazole is CCn1nnc2c(C)cccc21.
What is the InChIKey of 1-ethyl-4-methylbenzotriazole?
The InChIKey is NSEQWNJPSGMYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-12-8-6-4-5-7(2)9(8)10-11-12/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylbenzotriazole?
1-ethyl-4-methylbenzotriazole has a molecular weight of 161.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzotriazole is sourced from PubChem (CID 121401272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).