3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one

C13H12ClN5OS — CID 10925296

IUPAC3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one
SMILESCCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClN5OS/c1-2-18-6-9(12-16-17-13(21)19(12)15)11(20)8-5-7(14)3-4-10(8)18/h3-6H,2,15H2,1H3,(H,17,21)
InChIKeyYECNUSVYXSJMJN-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one

3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one (PubChem CID 10925296) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one.

Molecular Properties

Compound Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one
PubChem CID10925296
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one
SMILESCCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClN5OS/c1-2-18-6-9(12-16-17-13(21)19(12)15)11(20)8-5-7(14)3-4-10(8)18/h3-6H,2,15H2,1H3,(H,17,21)
InChIKeyYECNUSVYXSJMJN-UHFFFAOYSA-N
XLogP2.31
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one?
The IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one (CID 10925296) is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one.
What is the SMILES notation for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one?
The canonical SMILES for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one is CCn1cc(-c2n[nH]c(=S)n2N)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one?
The InChIKey is YECNUSVYXSJMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-2-18-6-9(12-16-17-13(21)19(12)15)11(20)8-5-7(14)3-4-10(8)18/h3-6H,2,15H2,1H3,(H,17,21).
What are the key properties of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one?
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one has a molecular weight of 321.79 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-chloro-1-ethylquinolin-4-one is sourced from PubChem (CID 10925296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).