tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate

C15H19N5O2 — CID 121248826

IUPACtert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)22-14(21)20-9-7-11(20)13-17-12(18-19-13)10-6-4-5-8-16-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,18,19)
InChIKeyIPMRWCLMMQCDJE-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate

tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (PubChem CID 121248826) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
PubChem CID121248826
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Nametert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C15H19N5O2/c1-15(2,3)22-14(21)20-9-7-11(20)13-17-12(18-19-13)10-6-4-5-8-16-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,18,19)
InChIKeyIPMRWCLMMQCDJE-UHFFFAOYSA-N
XLogP2.55
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773193
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 66629137
tert-butyl 2-[3-[4-[1-deuterio-5-[4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 59616794
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate
CID 131696376
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 2-methylpiperazine-1-carboxylate;pyridine-2-carboxylic acid
CID 174852709
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167652744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (CID 121248826) is tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1nc(-c2ccccn2)n[nH]1.
What is the InChIKey of tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The InChIKey is IPMRWCLMMQCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-15(2,3)22-14(21)20-9-7-11(20)13-17-12(18-19-13)10-6-4-5-8-16-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 121248826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).