4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one

C13H13N5O2S — CID 7196712

IUPAC4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESNn1c(SCC(=O)N2CCc3ccccc32)nncc1=O
InChIInChI=1S/C13H13N5O2S/c14-18-11(19)7-15-16-13(18)21-8-12(20)17-6-5-9-3-1-2-4-10(9)17/h1-4,7H,5-6,8,14H2
InChIKeyUVPGVCAJCHJVII-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.03
Rot. Bonds3

About 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one

4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (PubChem CID 7196712) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
PubChem CID7196712
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESNn1c(SCC(=O)N2CCc3ccccc32)nncc1=O
InChIInChI=1S/C13H13N5O2S/c14-18-11(19)7-15-16-13(18)21-8-12(20)17-6-5-9-3-1-2-4-10(9)17/h1-4,7H,5-6,8,14H2
InChIKeyUVPGVCAJCHJVII-UHFFFAOYSA-N
XLogP0.03
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (CID 7196712) is 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is Nn1c(SCC(=O)N2CCc3ccccc32)nncc1=O.
What is the InChIKey of 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The InChIKey is UVPGVCAJCHJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c14-18-11(19)7-15-16-13(18)21-8-12(20)17-6-5-9-3-1-2-4-10(9)17/h1-4,7H,5-6,8,14H2.
What are the key properties of 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one has a molecular weight of 303.35 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7196712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).