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

C22H16ClN7S — CID 56678959

IUPACN-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccccc3Cl)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-14-5-4-8-19(26-14)21-16(15-9-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-18-7-3-2-6-17(18)23/h2-13H,1H3,(H,27,31)
InChIKeyPGTOIJUGGQHTNV-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.86
Rot. Bonds3

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

N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 56678959) has the molecular formula C22H16ClN7S and a molecular weight of 445.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
PubChem CID56678959
Molecular FormulaC22H16ClN7S
Molecular Weight445.94 g/mol
Exact Mass445.09
IUPAC NameN-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccccc3Cl)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-14-5-4-8-19(26-14)21-16(15-9-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-18-7-3-2-6-17(18)23/h2-13H,1H3,(H,27,31)
InChIKeyPGTOIJUGGQHTNV-UHFFFAOYSA-N
XLogP4.86
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.86
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 N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 56678959) is N-(2-chlorophenyl)-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-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3ccccc3Cl)cc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The InChIKey is PGTOIJUGGQHTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7S/c1-14-5-4-8-19(26-14)21-16(15-9-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-18-7-3-2-6-17(18)23/h2-13H,1H3,(H,27,31).
What are the key properties of N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 445.94 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 56678959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).