tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C13H20N4O2 — CID 157419908

IUPACtert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1nc(C23CC(NC(=O)OC(C)(C)C)(C2)C3)n[nH]1
InChIInChI=1S/C13H20N4O2/c1-8-14-9(17-16-8)12-5-13(6-12,7-12)15-10(18)19-11(2,3)4/h5-7H2,1-4H3,(H,15,18)(H,14,16,17)
InChIKeyGHCIVSFNUNHFPA-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 157419908) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID157419908
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nametert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCc1nc(C23CC(NC(=O)OC(C)(C)C)(C2)C3)n[nH]1
InChIInChI=1S/C13H20N4O2/c1-8-14-9(17-16-8)12-5-13(6-12,7-12)15-10(18)19-11(2,3)4/h5-7H2,1-4H3,(H,15,18)(H,14,16,17)
InChIKeyGHCIVSFNUNHFPA-UHFFFAOYSA-N
XLogP1.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 157419908) is tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is Cc1nc(C23CC(NC(=O)OC(C)(C)C)(C2)C3)n[nH]1.
What is the InChIKey of tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is GHCIVSFNUNHFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8-14-9(17-16-8)12-5-13(6-12,7-12)15-10(18)19-11(2,3)4/h5-7H2,1-4H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 264.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 157419908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).