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

C23H16F3N7OS — CID 56679089

IUPAC3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccccc3OC(F)(F)F)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7OS/c1-14-5-4-7-18(29-14)21-16(15-9-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-17-6-2-3-8-19(17)34-23(24,25)26/h2-13H,1H3,(H,30,35)
InChIKeyQNEZKTZXMXWKIX-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.11
Rot. Bonds4

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

3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide (PubChem CID 56679089) has the molecular formula C23H16F3N7OS and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
PubChem CID56679089
Molecular FormulaC23H16F3N7OS
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC Name3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccccc3OC(F)(F)F)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7OS/c1-14-5-4-7-18(29-14)21-16(15-9-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-17-6-2-3-8-19(17)34-23(24,25)26/h2-13H,1H3,(H,30,35)
InChIKeyQNEZKTZXMXWKIX-UHFFFAOYSA-N
XLogP5.11
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(trifluoromethoxy)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-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide (CID 56679089) is 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)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-[2-(trifluoromethoxy)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-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3ccccc3OC(F)(F)F)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-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide?
The InChIKey is QNEZKTZXMXWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7OS/c1-14-5-4-7-18(29-14)21-16(15-9-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-17-6-2-3-8-19(17)34-23(24,25)26/h2-13H,1H3,(H,30,35).
What are the key properties of 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide?
3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide has a molecular weight of 495.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 56679089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).