tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate

C14H23N3O3 — CID 103112752

IUPACtert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1CC1CCOCC1
InChIInChI=1S/C14H23N3O3/c1-10-12(13(18)20-14(2,3)4)15-16-17(10)9-11-5-7-19-8-6-11/h11H,5-9H2,1-4H3
InChIKeyLAZNRZHVEQLAIL-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate

tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate (PubChem CID 103112752) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
PubChem CID103112752
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nametert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)nnn1CC1CCOCC1
InChIInChI=1S/C14H23N3O3/c1-10-12(13(18)20-14(2,3)4)15-16-17(10)9-11-5-7-19-8-6-11/h11H,5-9H2,1-4H3
InChIKeyLAZNRZHVEQLAIL-UHFFFAOYSA-N
XLogP1.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate (CID 103112752) is tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)nnn1CC1CCOCC1.
What is the InChIKey of tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate?
The InChIKey is LAZNRZHVEQLAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-12(13(18)20-14(2,3)4)15-16-17(10)9-11-5-7-19-8-6-11/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate?
tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103112752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).