tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate

C12H20N4O2 — CID 63789748

IUPACtert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O2/c1-8(13-11(17)18-12(2,3)4)10-15-14-9-6-5-7-16(9)10/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyUKZJVDPRXGIYHW-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate

tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate (PubChem CID 63789748) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate
PubChem CID63789748
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nnc2n1CCC2
InChIInChI=1S/C12H20N4O2/c1-8(13-11(17)18-12(2,3)4)10-15-14-9-6-5-7-16(9)10/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyUKZJVDPRXGIYHW-UHFFFAOYSA-N
XLogP1.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate (CID 63789748) is tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nnc2n1CCC2.
What is the InChIKey of tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate?
The InChIKey is UKZJVDPRXGIYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(13-11(17)18-12(2,3)4)10-15-14-9-6-5-7-16(9)10/h8H,5-7H2,1-4H3,(H,13,17).
What are the key properties of tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate?
tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate has a molecular weight of 252.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 63789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).