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

C12H20N4O2 — CID 57080110

IUPACtert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-4-5-9(7-16)10-13-8-14-15-10/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyOUUKMEIIARQFHB-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.92
Rot. Bonds1

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

tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 57080110) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
PubChem CID57080110
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-4-5-9(7-16)10-13-8-14-15-10/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyOUUKMEIIARQFHB-UHFFFAOYSA-N
XLogP1.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 100651003
2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 100738877
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3S)-3-[4-[methyl(propan-2-yl)carbamoyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 124842482
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
1-methyl-3-[2-oxo-2-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 126438932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 57080110) is tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The InChIKey is OUUKMEIIARQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-6-4-5-9(7-16)10-13-8-14-15-10/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 57080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).