3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C14H13N5OS — CID 106948821

IUPAC3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(Sc2n[nH]c(=O)n2C2CC2)ccc2cnccc12
InChIInChI=1S/C14H13N5OS/c15-12-10-5-6-16-7-8(10)1-4-11(12)21-14-18-17-13(20)19(14)9-2-3-9/h1,4-7,9H,2-3,15H2,(H,17,20)
InChIKeyQMSABRRDVPUYRM-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.19
Rot. Bonds3

About 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 106948821) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID106948821
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1c(Sc2n[nH]c(=O)n2C2CC2)ccc2cnccc12
InChIInChI=1S/C14H13N5OS/c15-12-10-5-6-16-7-8(10)1-4-11(12)21-14-18-17-13(20)19(14)9-2-3-9/h1,4-7,9H,2-3,15H2,(H,17,20)
InChIKeyQMSABRRDVPUYRM-UHFFFAOYSA-N
XLogP2.19
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 106948821) is 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1c(Sc2n[nH]c(=O)n2C2CC2)ccc2cnccc12.
What is the InChIKey of 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is QMSABRRDVPUYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c15-12-10-5-6-16-7-8(10)1-4-11(12)21-14-18-17-13(20)19(14)9-2-3-9/h1,4-7,9H,2-3,15H2,(H,17,20).
What are the key properties of 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 299.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106948821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).