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

C13H15N5OS — CID 43586913

IUPAC3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCCNC1C(=O)Nc2cc(Sc3ncn[nH]3)ccc21
InChIInChI=1S/C13H15N5OS/c1-2-5-14-11-9-4-3-8(6-10(9)17-12(11)19)20-13-15-7-16-18-13/h3-4,6-7,11,14H,2,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyUOJCPQPWUOMYPX-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.95
Rot. Bonds5

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

3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 43586913) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID43586913
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCCNC1C(=O)Nc2cc(Sc3ncn[nH]3)ccc21
InChIInChI=1S/C13H15N5OS/c1-2-5-14-11-9-4-3-8(6-10(9)17-12(11)19)20-13-15-7-16-18-13/h3-4,6-7,11,14H,2,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyUOJCPQPWUOMYPX-UHFFFAOYSA-N
XLogP1.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one (CID 43586913) is 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one is CCCNC1C(=O)Nc2cc(Sc3ncn[nH]3)ccc21.
What is the InChIKey of 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is UOJCPQPWUOMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-2-5-14-11-9-4-3-8(6-10(9)17-12(11)19)20-13-15-7-16-18-13/h3-4,6-7,11,14H,2,5H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one?
3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 289.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43586913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).