3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one

C12H13N5OS — CID 63532617

IUPAC3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCc1nnc(Sc2ccc3c(c2)NC(=O)C3N)n1C
InChIInChI=1S/C12H13N5OS/c1-6-15-16-12(17(6)2)19-7-3-4-8-9(5-7)14-11(18)10(8)13/h3-5,10H,13H2,1-2H3,(H,14,18)
InChIKeyWNLGCAGVOIBOFI-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.23
Rot. Bonds2

About 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one

3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 63532617) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
PubChem CID63532617
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCc1nnc(Sc2ccc3c(c2)NC(=O)C3N)n1C
InChIInChI=1S/C12H13N5OS/c1-6-15-16-12(17(6)2)19-7-3-4-8-9(5-7)14-11(18)10(8)13/h3-5,10H,13H2,1-2H3,(H,14,18)
InChIKeyWNLGCAGVOIBOFI-UHFFFAOYSA-N
XLogP1.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one (CID 63532617) is 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is Cc1nnc(Sc2ccc3c(c2)NC(=O)C3N)n1C.
What is the InChIKey of 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is WNLGCAGVOIBOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-6-15-16-12(17(6)2)19-7-3-4-8-9(5-7)14-11(18)10(8)13/h3-5,10H,13H2,1-2H3,(H,14,18).
What are the key properties of 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one?
3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 275.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 63532617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).