2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H14ClN7OS3 — CID 43935480

IUPAC2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)s1
InChIInChI=1S/C17H14ClN7OS3/c1-2-27-17-23-22-16(29-17)19-13(26)9-28-14-8-7-12-20-21-15(25(12)24-14)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3,(H,19,22,26)
InChIKeyBKLXYYYMLZOSDA-UHFFFAOYSA-N
MW464.00 g/mol
LogP4.14
Rot. Bonds7

About 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 43935480) has the molecular formula C17H14ClN7OS3 and a molecular weight of 464.00 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID43935480
Molecular FormulaC17H14ClN7OS3
Molecular Weight464.00 g/mol
Exact Mass463.01
IUPAC Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)s1
InChIInChI=1S/C17H14ClN7OS3/c1-2-27-17-23-22-16(29-17)19-13(26)9-28-14-8-7-12-20-21-15(25(12)24-14)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3,(H,19,22,26)
InChIKeyBKLXYYYMLZOSDA-UHFFFAOYSA-N
XLogP4.14
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815118
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7190885
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815122
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
N-(5-chloro-2-methoxyphenyl)-2-[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 71703398

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 43935480) is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)s1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BKLXYYYMLZOSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7OS3/c1-2-27-17-23-22-16(29-17)19-13(26)9-28-14-8-7-12-20-21-15(25(12)24-14)10-3-5-11(18)6-4-10/h3-8H,2,9H2,1H3,(H,19,22,26).
What are the key properties of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 464.00 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 43935480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).