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

C17H23N5O2 — CID 54773193

IUPACtert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)n[nH]2)CC1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-7-12(8-11-22)14-19-15(21-20-14)13-6-4-5-9-18-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyVWGLBSKCGROPPQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.98
Rot. Bonds2

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

tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 54773193) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
PubChem CID54773193
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nametert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)n[nH]2)CC1
InChIInChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-7-12(8-11-22)14-19-15(21-20-14)13-6-4-5-9-18-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyVWGLBSKCGROPPQ-UHFFFAOYSA-N
XLogP2.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
tert-butyl 4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 66486974
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
2-[5-(azetidin-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
CID 68752284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 54773193) is tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The InChIKey is VWGLBSKCGROPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2,3)24-16(23)22-10-7-12(8-11-22)14-19-15(21-20-14)13-6-4-5-9-18-13/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 54773193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).