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

C13H22N4O2 — CID 50877170

IUPACtert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1
InChIInChI=1S/C13H22N4O2/c1-9-14-11(16-15-9)10-5-7-17(8-6-10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeySDQCENSXVJNHKW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.23
Rot. Bonds1

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

tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 50877170) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID50877170
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1
InChIInChI=1S/C13H22N4O2/c1-9-14-11(16-15-9)10-5-7-17(8-6-10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeySDQCENSXVJNHKW-UHFFFAOYSA-N
XLogP2.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 50877170) is tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1.
What is the InChIKey of tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is SDQCENSXVJNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-14-11(16-15-9)10-5-7-17(8-6-10)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 50877170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).