2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C13H15N5OS — CID 4855321

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1cnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N5OS/c14-18-9-15-16-13(18)20-8-12(19)17-6-5-10-3-1-2-4-11(10)7-17/h1-4,9H,5-8,14H2
InChIKeyAVPCNWLQSBDMGE-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.67
Rot. Bonds3

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4855321) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4855321
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1cnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N5OS/c14-18-9-15-16-13(18)20-8-12(19)17-6-5-10-3-1-2-4-11(10)7-17/h1-4,9H,5-8,14H2
InChIKeyAVPCNWLQSBDMGE-UHFFFAOYSA-N
XLogP0.67
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4855321) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Nn1cnnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is AVPCNWLQSBDMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c14-18-9-15-16-13(18)20-8-12(19)17-6-5-10-3-1-2-4-11(10)7-17/h1-4,9H,5-8,14H2.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 289.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4855321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).