tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate

C16H28N4O3 — CID 169041841

IUPACtert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCCN(Cc1ncnn1CC1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-5-19(15(21)23-16(2,3)4)11-14-17-12-18-20(14)10-13-6-8-22-9-7-13/h12-13H,5-11H2,1-4H3
InChIKeyCCPRITAONLDUCN-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 169041841) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID169041841
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCCN(Cc1ncnn1CC1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-5-19(15(21)23-16(2,3)4)11-14-17-12-18-20(14)10-13-6-8-22-9-7-13/h12-13H,5-11H2,1-4H3
InChIKeyCCPRITAONLDUCN-UHFFFAOYSA-N
XLogP2.46
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate (CID 169041841) is tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate is CCN(Cc1ncnn1CC1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is CCPRITAONLDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-19(15(21)23-16(2,3)4)11-14-17-12-18-20(14)10-13-6-8-22-9-7-13/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 324.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 169041841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).