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

C24H15F6N7S — CID 56665484

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

N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 56665484) has the molecular formula C24H15F6N7S and a molecular weight of 547.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
• PubChem CID: 56665484
• Molecular Formula: C24H15F6N7S
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.10
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
• SMILES: Cc1cccc(-c2nn(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
• InChI: InChI=1S/C24H15F6N7S/c1-13-3-2-4-19(33-13)21-18(14-5-6-20-31-12-32-36(20)10-14)11-37(35-21)22(38)34-17-8-15(23(25,26)27)7-16(9-17)24(28,29)30/h2-12H,1H3,(H,34,38)
• InChIKey: ADPAOFCOASQLMC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 72.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 56665484) is N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?

The InChIKey is ADPAOFCOASQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6N7S/c1-13-3-2-4-19(33-13)21-18(14-5-6-20-31-12-32-36(20)10-14)11-37(35-21)22(38)34-17-8-15(23(25,26)27)7-16(9-17)24(28,29)30/h2-12H,1H3,(H,34,38).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?

N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 547.49 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 56665484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).