3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole

C9H13N3 — CID 59825824

IUPAC3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC(C)(C)c1nnc2n1CC=C2
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-5H,6H2,1-3H3
InChIKeyIZQOBWDVUSHGOP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.60
Rot. Bonds

About 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole

3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 59825824) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID59825824
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC(C)(C)c1nnc2n1CC=C2
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-5H,6H2,1-3H3
InChIKeyIZQOBWDVUSHGOP-UHFFFAOYSA-N
XLogP1.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 59825824) is 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole is CC(C)(C)c1nnc2n1CC=C2.
What is the InChIKey of 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is IZQOBWDVUSHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-9(2,3)8-11-10-7-5-4-6-12(7)8/h4-5H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 163.22 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 59825824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).