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

C14H22N4O — CID 118740464

IUPAC(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1nnc2n1C(C(=O)N1CCCC1)CC2
InChIInChI=1S/C14H22N4O/c1-14(2,3)13-16-15-11-7-6-10(18(11)13)12(19)17-8-4-5-9-17/h10H,4-9H2,1-3H3
InChIKeyGNJXFIWPLOUCSS-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.69
Rot. Bonds1

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

(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone (PubChem CID 118740464) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone
PubChem CID118740464
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)c1nnc2n1C(C(=O)N1CCCC1)CC2
InChIInChI=1S/C14H22N4O/c1-14(2,3)13-16-15-11-7-6-10(18(11)13)12(19)17-8-4-5-9-17/h10H,4-9H2,1-3H3
InChIKeyGNJXFIWPLOUCSS-UHFFFAOYSA-N
XLogP1.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone (CID 118740464) is (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone is CC(C)(C)c1nnc2n1C(C(=O)N1CCCC1)CC2.
What is the InChIKey of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is GNJXFIWPLOUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2,3)13-16-15-11-7-6-10(18(11)13)12(19)17-8-4-5-9-17/h10H,4-9H2,1-3H3.
What are the key properties of (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone?
(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 262.36 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 118740464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).