5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one

C10H9N5OS — CID 43451965

IUPAC5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESNc1cc2c(cc1Sc1ncn[nH]1)NC(=O)C2
InChIInChI=1S/C10H9N5OS/c11-6-1-5-2-9(16)14-7(5)3-8(6)17-10-12-4-13-15-10/h1,3-4H,2,11H2,(H,14,16)(H,12,13,15)
InChIKeyQIBREAHWYAYITB-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.03
Rot. Bonds2

About 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one

5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 43451965) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID43451965
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESNc1cc2c(cc1Sc1ncn[nH]1)NC(=O)C2
InChIInChI=1S/C10H9N5OS/c11-6-1-5-2-9(16)14-7(5)3-8(6)17-10-12-4-13-15-10/h1,3-4H,2,11H2,(H,14,16)(H,12,13,15)
InChIKeyQIBREAHWYAYITB-UHFFFAOYSA-N
XLogP1.03
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one (CID 43451965) is 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one is Nc1cc2c(cc1Sc1ncn[nH]1)NC(=O)C2.
What is the InChIKey of 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is QIBREAHWYAYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c11-6-1-5-2-9(16)14-7(5)3-8(6)17-10-12-4-13-15-10/h1,3-4H,2,11H2,(H,14,16)(H,12,13,15).
What are the key properties of 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 247.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43451965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).