2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide

C12H9N5S — CID 63886123

IUPAC2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(-n2cncn2)nc2ccccc12
InChIInChI=1S/C12H9N5S/c13-12(18)9-5-11(17-7-14-6-15-17)16-10-4-2-1-3-8(9)10/h1-7H,(H2,13,18)
InChIKeyXQTIMRIMDUXKCQ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.45
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide

2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide (PubChem CID 63886123) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide
PubChem CID63886123
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(-n2cncn2)nc2ccccc12
InChIInChI=1S/C12H9N5S/c13-12(18)9-5-11(17-7-14-6-15-17)16-10-4-2-1-3-8(9)10/h1-7H,(H2,13,18)
InChIKeyXQTIMRIMDUXKCQ-UHFFFAOYSA-N
XLogP1.45
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide?
The IUPAC name of 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide (CID 63886123) is 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide is NC(=S)c1cc(-n2cncn2)nc2ccccc12.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide?
The InChIKey is XQTIMRIMDUXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c13-12(18)9-5-11(17-7-14-6-15-17)16-10-4-2-1-3-8(9)10/h1-7H,(H2,13,18).
What are the key properties of 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide?
2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide has a molecular weight of 255.31 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide is sourced from PubChem (CID 63886123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).