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

C22H15Cl2N7S — CID 56668911

IUPACN-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H15Cl2N7S/c1-13-3-2-4-19(27-13)21-16(14-5-8-20-25-12-26-30(20)10-14)11-31(29-21)22(32)28-15-6-7-17(23)18(24)9-15/h2-12H,1H3,(H,28,32)
InChIKeyNQTLJLTXIYFRLU-UHFFFAOYSA-N
MW480.38 g/mol
LogP5.52
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 56668911) has the molecular formula C22H15Cl2N7S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
PubChem CID56668911
Molecular FormulaC22H15Cl2N7S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC NameN-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H15Cl2N7S/c1-13-3-2-4-19(27-13)21-16(14-5-8-20-25-12-26-30(20)10-14)11-31(29-21)22(32)28-15-6-7-17(23)18(24)9-15/h2-12H,1H3,(H,28,32)
InChIKeyNQTLJLTXIYFRLU-UHFFFAOYSA-N
XLogP5.52
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 55.52
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-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 56668911) is N-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The InChIKey is NQTLJLTXIYFRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N7S/c1-13-3-2-4-19(27-13)21-16(14-5-8-20-25-12-26-30(20)10-14)11-31(29-21)22(32)28-15-6-7-17(23)18(24)9-15/h2-12H,1H3,(H,28,32).
What are the key properties of N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 480.38 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 56668911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).