ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate

C16H19N3O2 — CID 90489688

IUPACethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(nnn2Cc2ccccc2)C1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13-8-9-15-14(10-13)17-18-19(15)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyVNVRUJVTOFVIPW-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.99
Rot. Bonds4

About ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate

ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate (PubChem CID 90489688) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
PubChem CID90489688
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1CCc2c(nnn2Cc2ccccc2)C1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)13-8-9-15-14(10-13)17-18-19(15)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyVNVRUJVTOFVIPW-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate (CID 90489688) is ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate is CCOC(=O)C1CCc2c(nnn2Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
The InChIKey is VNVRUJVTOFVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)13-8-9-15-14(10-13)17-18-19(15)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate?
ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 90489688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).