ethyl 4-methylbenzotriazole-1-carboxylate

C10H11N3O2 — CID 67917152

IUPACethyl 4-methylbenzotriazole-1-carboxylate
SMILESCCOC(=O)n1nnc2c(C)cccc21
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)13-8-6-4-5-7(2)9(8)11-12-13/h4-6H,3H2,1-2H3
InChIKeySPGOSDHSTVNCTH-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.74
Rot. Bonds1

About ethyl 4-methylbenzotriazole-1-carboxylate

ethyl 4-methylbenzotriazole-1-carboxylate (PubChem CID 67917152) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl 4-methylbenzotriazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylbenzotriazole-1-carboxylate
PubChem CID67917152
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl 4-methylbenzotriazole-1-carboxylate
SMILESCCOC(=O)n1nnc2c(C)cccc21
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)13-8-6-4-5-7(2)9(8)11-12-13/h4-6H,3H2,1-2H3
InChIKeySPGOSDHSTVNCTH-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylbenzotriazole-1-carboxylate?
The IUPAC name of ethyl 4-methylbenzotriazole-1-carboxylate (CID 67917152) is ethyl 4-methylbenzotriazole-1-carboxylate.
What is the SMILES notation for ethyl 4-methylbenzotriazole-1-carboxylate?
The canonical SMILES for ethyl 4-methylbenzotriazole-1-carboxylate is CCOC(=O)n1nnc2c(C)cccc21.
What is the InChIKey of ethyl 4-methylbenzotriazole-1-carboxylate?
The InChIKey is SPGOSDHSTVNCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-3-15-10(14)13-8-6-4-5-7(2)9(8)11-12-13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-methylbenzotriazole-1-carboxylate?
ethyl 4-methylbenzotriazole-1-carboxylate has a molecular weight of 205.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylbenzotriazole-1-carboxylate is sourced from PubChem (CID 67917152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).