2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide

C13H11N5OS — CID 106597117

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
SMILESCn1cnc(Oc2cc(C(N)=S)c3ccccc3n2)n1
InChIInChI=1S/C13H11N5OS/c1-18-7-15-13(17-18)19-11-6-9(12(14)20)8-4-2-3-5-10(8)16-11/h2-7H,1H3,(H2,14,20)
InChIKeyRMDNTDHYJJFBEG-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.79
Rot. Bonds3

About 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide

2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide (PubChem CID 106597117) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
PubChem CID106597117
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
SMILESCn1cnc(Oc2cc(C(N)=S)c3ccccc3n2)n1
InChIInChI=1S/C13H11N5OS/c1-18-7-15-13(17-18)19-11-6-9(12(14)20)8-4-2-3-5-10(8)16-11/h2-7H,1H3,(H2,14,20)
InChIKeyRMDNTDHYJJFBEG-UHFFFAOYSA-N
XLogP1.79
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
CID 79672354
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
2-(cyclohexylmethoxy)quinoline-4-carbothioamide
CID 63884367
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
N-[[4-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinolin-2-yl]methyl]ethanamine
CID 106597869
N-methyl-1-[4-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinolin-2-yl]methanamine
CID 106598036
4-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propylquinazolin-2-amine
CID 106598677
2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide
CID 63884948
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(4-bromophenoxy)quinoline-4-carboxamide
CID 749895

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide (CID 106597117) is 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide is Cn1cnc(Oc2cc(C(N)=S)c3ccccc3n2)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide?
The InChIKey is RMDNTDHYJJFBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-18-7-15-13(17-18)19-11-6-9(12(14)20)8-4-2-3-5-10(8)16-11/h2-7H,1H3,(H2,14,20).
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide?
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide has a molecular weight of 285.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide is sourced from PubChem (CID 106597117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).