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

C13H22N4O — CID 118740607

IUPAC3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)NC(=O)C1CCc2nnc(C(C)(C)C)n21
InChIInChI=1S/C13H22N4O/c1-8(2)14-11(18)9-6-7-10-15-16-12(17(9)10)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)
InChIKeyBXNKIYALRCCNKC-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.59
Rot. Bonds2

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

3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 118740607) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID118740607
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(C)NC(=O)C1CCc2nnc(C(C)(C)C)n21
InChIInChI=1S/C13H22N4O/c1-8(2)14-11(18)9-6-7-10-15-16-12(17(9)10)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)
InChIKeyBXNKIYALRCCNKC-UHFFFAOYSA-N
XLogP1.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 118740607) is 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(C)NC(=O)C1CCc2nnc(C(C)(C)C)n21.
What is the InChIKey of 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is BXNKIYALRCCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-8(2)14-11(18)9-6-7-10-15-16-12(17(9)10)13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18).
What are the key properties of 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 250.35 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 118740607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).