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

C12H21N5O2 — CID 71544146

IUPACtert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N)n[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)9-14-10(13)16-15-9/h8H,4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyHWWSOHMZIWEUHY-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.50
Rot. Bonds1

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

tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 71544146) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
PubChem CID71544146
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N)n[nH]2)CC1
InChIInChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)9-14-10(13)16-15-9/h8H,4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyHWWSOHMZIWEUHY-UHFFFAOYSA-N
XLogP1.50
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 71544146) is tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(N)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The InChIKey is HWWSOHMZIWEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-12(2,3)19-11(18)17-6-4-8(5-7-17)9-14-10(13)16-15-9/h8H,4-7H2,1-3H3,(H3,13,14,15,16).
What are the key properties of tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71544146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).