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

C18H19N5O2S — CID 17450614

IUPAC2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C18H19N5O2S/c24-15-13-5-1-2-6-14(13)16(25)22(15)11-26-18-20-19-17(21-9-3-4-10-21)23(18)12-7-8-12/h1-2,5-6,12H,3-4,7-11H2
InChIKeyLXBGERGOZNEDAJ-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.56
Rot. Bonds5

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

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 17450614) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID17450614
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C18H19N5O2S/c24-15-13-5-1-2-6-14(13)16(25)22(15)11-26-18-20-19-17(21-9-3-4-10-21)23(18)12-7-8-12/h1-2,5-6,12H,3-4,7-11H2
InChIKeyLXBGERGOZNEDAJ-UHFFFAOYSA-N
XLogP2.56
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 17450614) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is LXBGERGOZNEDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-15-13-5-1-2-6-14(13)16(25)22(15)11-26-18-20-19-17(21-9-3-4-10-21)23(18)12-7-8-12/h1-2,5-6,12H,3-4,7-11H2.
What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 369.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 17450614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).