2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

C11H10F3N5S — CID 79877181

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1nc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C11H10F3N5S/c1-5-16-6(2)19(18-5)10-7(9(15)20)3-4-8(17-10)11(12,13)14/h3-4H,1-2H3,(H2,15,20)
InChIKeyUUHDWQUKJZZANP-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.93
Rot. Bonds2

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877181) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877181
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCc1nc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1
InChIInChI=1S/C11H10F3N5S/c1-5-16-6(2)19(18-5)10-7(9(15)20)3-4-8(17-10)11(12,13)14/h3-4H,1-2H3,(H2,15,20)
InChIKeyUUHDWQUKJZZANP-UHFFFAOYSA-N
XLogP1.93
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.93
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-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877181) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is Cc1nc(C)n(-c2nc(C(F)(F)F)ccc2C(N)=S)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is UUHDWQUKJZZANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-5-16-6(2)19(18-5)10-7(9(15)20)3-4-8(17-10)11(12,13)14/h3-4H,1-2H3,(H2,15,20).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 301.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).