tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate

C13H23N5O2 — CID 80681471

IUPACtert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate
SMILESCn1cnc(CCNC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-10(8-18)14-6-5-11-15-9-17(4)16-11/h9-10,14H,5-8H2,1-4H3
InChIKeyUHHOJSFDUZINAK-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.57
Rot. Bonds4

About tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate

tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate (PubChem CID 80681471) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate
PubChem CID80681471
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate
SMILESCn1cnc(CCNC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-10(8-18)14-6-5-11-15-9-17(4)16-11/h9-10,14H,5-8H2,1-4H3
InChIKeyUHHOJSFDUZINAK-UHFFFAOYSA-N
XLogP0.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-quinolin-8-ylethylamino)azetidine-1-carboxylate
CID 113263719
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-[2-[ethyl(propyl)amino]ethylamino]azetidine-1-carboxylate
CID 102672504
tert-butyl 3-(2-thiomorpholin-4-ylethylamino)azetidine-1-carboxylate
CID 102672860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate (CID 80681471) is tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate is Cn1cnc(CCNC2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate?
The InChIKey is UHHOJSFDUZINAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-10(8-18)14-6-5-11-15-9-17(4)16-11/h9-10,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate?
tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 80681471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).