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

C11H17N5OS — CID 107530249

IUPAC5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
SMILESNCc1nnc(SCC2CCC(=O)N2)n1C1CC1
InChIInChI=1S/C11H17N5OS/c12-5-9-14-15-11(16(9)8-2-3-8)18-6-7-1-4-10(17)13-7/h7-8H,1-6,12H2,(H,13,17)
InChIKeyLXJWHWVAZKTTPL-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.44
Rot. Bonds5

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

5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one (PubChem CID 107530249) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
PubChem CID107530249
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
SMILESNCc1nnc(SCC2CCC(=O)N2)n1C1CC1
InChIInChI=1S/C11H17N5OS/c12-5-9-14-15-11(16(9)8-2-3-8)18-6-7-1-4-10(17)13-7/h7-8H,1-6,12H2,(H,13,17)
InChIKeyLXJWHWVAZKTTPL-UHFFFAOYSA-N
XLogP0.44
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The IUPAC name of 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one (CID 107530249) is 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one is NCc1nnc(SCC2CCC(=O)N2)n1C1CC1.
What is the InChIKey of 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
The InChIKey is LXJWHWVAZKTTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c12-5-9-14-15-11(16(9)8-2-3-8)18-6-7-1-4-10(17)13-7/h7-8H,1-6,12H2,(H,13,17).
What are the key properties of 5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one?
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one has a molecular weight of 267.36 g/mol, XLogP of 0.44, 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-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 107530249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).