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

C16H22N6O2 — CID 67055573

IUPACtert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ncccn3)n[nH]2)CC1
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)22-9-5-11(6-10-22)12-19-14(21-20-12)13-17-7-4-8-18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyHALOZFVJTZOKGK-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.38
Rot. Bonds2

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

tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 67055573) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
PubChem CID67055573
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nametert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ncccn3)n[nH]2)CC1
InChIInChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)22-9-5-11(6-10-22)12-19-14(21-20-12)13-17-7-4-8-18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyHALOZFVJTZOKGK-UHFFFAOYSA-N
XLogP2.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 67055573) is tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ncccn3)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The InChIKey is HALOZFVJTZOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-16(2,3)24-15(23)22-9-5-11(6-10-22)12-19-14(21-20-12)13-17-7-4-8-18-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67055573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).