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

C23H16F3N7OS — CID 56668782

IUPAC3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7OS/c1-14-3-2-4-19(29-14)21-18(15-5-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-16-6-8-17(9-7-16)34-23(24,25)26/h2-13H,1H3,(H,30,35)
InChIKeyPUBAARFUNAFXTH-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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide

3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide (PubChem CID 56668782) 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-[4-(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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
PubChem CID56668782
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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H16F3N7OS/c1-14-3-2-4-19(29-14)21-18(15-5-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-16-6-8-17(9-7-16)34-23(24,25)26/h2-13H,1H3,(H,30,35)
InChIKeyPUBAARFUNAFXTH-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'}

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

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Methyl substituted pyrazole, 28
CID 23648676
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497841
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
Pyrazolo[1,5-b]pyridazine deriv. 39
CID 6539381
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841

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-[4-(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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide (CID 56668782) is 3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[4-(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-[4-(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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3ccc(OC(F)(F)F)cc3)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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide?
The InChIKey is PUBAARFUNAFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7OS/c1-14-3-2-4-19(29-14)21-18(15-5-10-20-27-13-28-32(20)11-15)12-33(31-21)22(35)30-16-6-8-17(9-7-16)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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide?
3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[4-(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-[4-(trifluoromethoxy)phenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 56668782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).