2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

C18H16ClN7O2S2 — CID 20942272

IUPAC2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3cc(=O)[nH]n23)s1
InChIInChI=1S/C18H16ClN7O2S2/c1-2-5-15-23-24-17(30-15)21-14(28)9-29-18-22-16(10-6-3-4-7-11(10)19)20-12-8-13(27)25-26(12)18/h3-4,6-8H,2,5,9H2,1H3,(H,25,27)(H,21,24,28)
InChIKeyDXFWKRUCQJGTFJ-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 20942272) has the molecular formula C18H16ClN7O2S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID20942272
Molecular FormulaC18H16ClN7O2S2
Molecular Weight461.96 g/mol
Exact Mass461.05
IUPAC Name2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3cc(=O)[nH]n23)s1
InChIInChI=1S/C18H16ClN7O2S2/c1-2-5-15-23-24-17(30-15)21-14(28)9-29-18-22-16(10-6-3-4-7-11(10)19)20-12-8-13(27)25-26(12)18/h3-4,6-8H,2,5,9H2,1H3,(H,25,27)(H,21,24,28)
InChIKeyDXFWKRUCQJGTFJ-UHFFFAOYSA-N
XLogP3.27
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 46337817
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
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2-(2-chlorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 34107644
N-(3-chloro-2-methylphenyl)-2-[[2-(4-methoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide
CID 20942594
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetamide
CID 20942541
3-(2-chlorophenyl)-5-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 78792357
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6498039
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2237000
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
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CID 126163771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (CID 20942272) is 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is CCCc1nnc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3cc(=O)[nH]n23)s1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is DXFWKRUCQJGTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2S2/c1-2-5-15-23-24-17(30-15)21-14(28)9-29-18-22-16(10-6-3-4-7-11(10)19)20-12-8-13(27)25-26(12)18/h3-4,6-8H,2,5,9H2,1H3,(H,25,27)(H,21,24,28).
What are the key properties of 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 461.96 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 20942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).