5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one

C11H19N5OS — CID 107530246

IUPAC5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
SMILESCC(C)n1c(CN)nnc1SCC1CCC(=O)N1
InChIInChI=1S/C11H19N5OS/c1-7(2)16-9(5-12)14-15-11(16)18-6-8-3-4-10(17)13-8/h7-8H,3-6,12H2,1-2H3,(H,13,17)
InChIKeyCVJACSNRMCECPT-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.69
Rot. Bonds5

About 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one

5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one (PubChem CID 107530246) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
PubChem CID107530246
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
SMILESCC(C)n1c(CN)nnc1SCC1CCC(=O)N1
InChIInChI=1S/C11H19N5OS/c1-7(2)16-9(5-12)14-15-11(16)18-6-8-3-4-10(17)13-8/h7-8H,3-6,12H2,1-2H3,(H,13,17)
InChIKeyCVJACSNRMCECPT-UHFFFAOYSA-N
XLogP0.69
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-Cyclopropyl-2-(4-ethyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451308
N-Cyclopentyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451346
2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
N-cycloheptyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469650
N-Cyclopentyl-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855201
N-Cyclopentyl-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855224
N-cyclopentyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451150
N-Cyclopropyl-2-(4-methyl-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451306
N-cyclohexyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464282
N-cycloheptyl-2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6467666
N-cycloheptyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6470235
N-cyclopentyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6470686

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The IUPAC name of 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one (CID 107530246) is 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one is CC(C)n1c(CN)nnc1SCC1CCC(=O)N1.
What is the InChIKey of 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The InChIKey is CVJACSNRMCECPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-7(2)16-9(5-12)14-15-11(16)18-6-8-3-4-10(17)13-8/h7-8H,3-6,12H2,1-2H3,(H,13,17).
What are the key properties of 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one has a molecular weight of 269.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 107530246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).