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

C18H23FN4O2 — CID 54773256

IUPACtert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cccc(F)c3)n[nH]2)CC1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)23-9-7-12(8-10-23)15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,20,21,22)
InChIKeyVHCXYYVWDUEERR-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.73
Rot. Bonds2

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

tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (PubChem CID 54773256) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
PubChem CID54773256
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Nametert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3cccc(F)c3)n[nH]2)CC1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)23-9-7-12(8-10-23)15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,20,21,22)
InChIKeyVHCXYYVWDUEERR-UHFFFAOYSA-N
XLogP3.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate (CID 54773256) is tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccc(F)c3)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
The InChIKey is VHCXYYVWDUEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)23-9-7-12(8-10-23)15-20-16(22-21-15)13-5-4-6-14(19)11-13/h4-6,11-12H,7-10H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54773256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).