tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate

C14H25N3O2 — CID 103112596

IUPACtert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H25N3O2/c1-7-11(8-2)9-17-10(3)12(15-16-17)13(18)19-14(4,5)6/h11H,7-9H2,1-6H3
InChIKeyZMGIPTTYALWILO-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate

tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate (PubChem CID 103112596) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
PubChem CID103112596
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H25N3O2/c1-7-11(8-2)9-17-10(3)12(15-16-17)13(18)19-14(4,5)6/h11H,7-9H2,1-6H3
InChIKeyZMGIPTTYALWILO-UHFFFAOYSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate (CID 103112596) is tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate is CCC(CC)Cn1nnc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate?
The InChIKey is ZMGIPTTYALWILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-7-11(8-2)9-17-10(3)12(15-16-17)13(18)19-14(4,5)6/h11H,7-9H2,1-6H3.
What are the key properties of tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate?
tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103112596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).