3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide

C23H16F3N7S — CID 56661878

IUPAC3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7S/c1-14-4-2-7-19(29-14)21-18(15-8-9-20-27-13-28-32(20)11-15)12-33(31-21)22(34)30-17-6-3-5-16(10-17)23(24,25)26/h2-13H,1H3,(H,30,34)
InChIKeyHNSNXHZPUIPOMT-UHFFFAOYSA-N
MW479.49 g/mol
LogP5.23
Rot. Bonds3

About 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide

3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide (PubChem CID 56661878) has the molecular formula C23H16F3N7S and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
PubChem CID56661878
Molecular FormulaC23H16F3N7S
Molecular Weight479.49 g/mol
Exact Mass479.11
IUPAC Name3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7S/c1-14-4-2-7-19(29-14)21-18(15-8-9-20-27-13-28-32(20)11-15)12-33(31-21)22(34)30-17-6-3-5-16(10-17)23(24,25)26/h2-13H,1H3,(H,30,34)
InChIKeyHNSNXHZPUIPOMT-UHFFFAOYSA-N
XLogP5.23
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide (CID 56661878) is 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
The InChIKey is HNSNXHZPUIPOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7S/c1-14-4-2-7-19(29-14)21-18(15-8-9-20-27-13-28-32(20)11-15)12-33(31-21)22(34)30-17-6-3-5-16(10-17)23(24,25)26/h2-13H,1H3,(H,30,34).
What are the key properties of 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide?
3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide has a molecular weight of 479.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 56661878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).