tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate

C18H26N6O2 — CID 54773205

IUPACtert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(N)c3)n[nH]2)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)12-15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11H,7-10,12,19H2,1-3H3,(H,20,21,22)
InChIKeyWXEGSMFUUBJECK-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 54773205) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID54773205
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(N)c3)n[nH]2)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)12-15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11H,7-10,12,19H2,1-3H3,(H,20,21,22)
InChIKeyWXEGSMFUUBJECK-UHFFFAOYSA-N
XLogP2.11
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate (CID 54773205) is tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(N)c3)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is WXEGSMFUUBJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-9-7-23(8-10-24)12-15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11H,7-10,12,19H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54773205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).