3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C12H20N4O — CID 118740461

IUPAC3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCN(C)C(=O)C1CCc2nnc(C(C)(C)C)n21
InChIInChI=1S/C12H20N4O/c1-12(2,3)11-14-13-9-7-6-8(16(9)11)10(17)15(4)5/h8H,6-7H2,1-5H3
InChIKeyYPEMWVJTUZEMPF-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.15
Rot. Bonds1

About 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 118740461) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID118740461
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCN(C)C(=O)C1CCc2nnc(C(C)(C)C)n21
InChIInChI=1S/C12H20N4O/c1-12(2,3)11-14-13-9-7-6-8(16(9)11)10(17)15(4)5/h8H,6-7H2,1-5H3
InChIKeyYPEMWVJTUZEMPF-UHFFFAOYSA-N
XLogP1.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 118740461) is 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CN(C)C(=O)C1CCc2nnc(C(C)(C)C)n21.
What is the InChIKey of 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is YPEMWVJTUZEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-12(2,3)11-14-13-9-7-6-8(16(9)11)10(17)15(4)5/h8H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N,N-dimethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 118740461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).