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

C23H19N7OS — CID 54764682

IUPACN-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCOc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIInChI=1S/C23H19N7OS/c1-15-4-3-5-20(26-15)22-19(16-6-11-21-24-14-25-29(21)12-16)13-30(28-22)23(32)27-17-7-9-18(31-2)10-8-17/h3-14H,1-2H3,(H,27,32)
InChIKeyTYEJNYBSHQDJLE-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.22
Rot. Bonds4

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

N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 54764682) has the molecular formula C23H19N7OS and a molecular weight of 441.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
PubChem CID54764682
Molecular FormulaC23H19N7OS
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC NameN-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCOc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIInChI=1S/C23H19N7OS/c1-15-4-3-5-20(26-15)22-19(16-6-11-21-24-14-25-29(21)12-16)13-30(28-22)23(32)27-17-7-9-18(31-2)10-8-17/h3-14H,1-2H3,(H,27,32)
InChIKeyTYEJNYBSHQDJLE-UHFFFAOYSA-N
XLogP4.22
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.22
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 N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 54764682) is N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The InChIKey is TYEJNYBSHQDJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7OS/c1-15-4-3-5-20(26-15)22-19(16-6-11-21-24-14-25-29(21)12-16)13-30(28-22)23(32)27-17-7-9-18(31-2)10-8-17/h3-14H,1-2H3,(H,27,32).
What are the key properties of N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 441.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 54764682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).