ethyl 1-(2-methyloctyl)triazole-4-carboxylate

C14H25N3O2 — CID 126684130

IUPACethyl 1-(2-methyloctyl)triazole-4-carboxylate
SMILESCCCCCCC(C)Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C14H25N3O2/c1-4-6-7-8-9-12(3)10-17-11-13(15-16-17)14(18)19-5-2/h11-12H,4-10H2,1-3H3
InChIKeyIQNYAYNTUQXPKU-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.06
Rot. Bonds9

About ethyl 1-(2-methyloctyl)triazole-4-carboxylate

ethyl 1-(2-methyloctyl)triazole-4-carboxylate (PubChem CID 126684130) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 1-(2-methyloctyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyloctyl)triazole-4-carboxylate
PubChem CID126684130
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 1-(2-methyloctyl)triazole-4-carboxylate
SMILESCCCCCCC(C)Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C14H25N3O2/c1-4-6-7-8-9-12(3)10-17-11-13(15-16-17)14(18)19-5-2/h11-12H,4-10H2,1-3H3
InChIKeyIQNYAYNTUQXPKU-UHFFFAOYSA-N
XLogP3.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 1-(2-methyloctyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-methyloctyl)triazole-4-carboxylate (CID 126684130) is ethyl 1-(2-methyloctyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyloctyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methyloctyl)triazole-4-carboxylate is CCCCCCC(C)Cn1cc(C(=O)OCC)nn1.
What is the InChIKey of ethyl 1-(2-methyloctyl)triazole-4-carboxylate?
The InChIKey is IQNYAYNTUQXPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-6-7-8-9-12(3)10-17-11-13(15-16-17)14(18)19-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 1-(2-methyloctyl)triazole-4-carboxylate?
ethyl 1-(2-methyloctyl)triazole-4-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyloctyl)triazole-4-carboxylate is sourced from PubChem (CID 126684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).