3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H15N5OS — CID 103141040

IUPAC3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(N)c3ccncc23)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-4-3-11(15)9-5-6-16-7-10(9)12/h3-8H,15H2,1-2H3,(H,17,20)
InChIKeyNIWQBUQDUJXLTQ-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.43
Rot. Bonds3

About 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 103141040) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID103141040
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(N)c3ccncc23)n[nH]c1=O
InChIInChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-4-3-11(15)9-5-6-16-7-10(9)12/h3-8H,15H2,1-2H3,(H,17,20)
InChIKeyNIWQBUQDUJXLTQ-UHFFFAOYSA-N
XLogP2.43
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.43
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-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 103141040) is 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc(N)c3ccncc23)n[nH]c1=O.
What is the InChIKey of 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is NIWQBUQDUJXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-8(2)19-13(20)17-18-14(19)21-12-4-3-11(15)9-5-6-16-7-10(9)12/h3-8H,15H2,1-2H3,(H,17,20).
What are the key properties of 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 301.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminoisoquinolin-8-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103141040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).