7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C16H17ClN6O2S — CID 53189567

IUPAC7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C16H17ClN6O2S/c1-12-19-20-16-10-14(11-18-23(12)16)21-6-8-22(9-7-21)26(24,25)15-4-2-13(17)3-5-15/h2-5,10-11H,6-9H2,1H3
InChIKeyWCUNHYAHNLJVMQ-UHFFFAOYSA-N
MW392.87 g/mol
LogP1.60
Rot. Bonds3

About 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189567) has the molecular formula C16H17ClN6O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189567
Molecular FormulaC16H17ClN6O2S
Molecular Weight392.87 g/mol
Exact Mass392.08
IUPAC Name7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C16H17ClN6O2S/c1-12-19-20-16-10-14(11-18-23(12)16)21-6-8-22(9-7-21)26(24,25)15-4-2-13(17)3-5-15/h2-5,10-11H,6-9H2,1H3
InChIKeyWCUNHYAHNLJVMQ-UHFFFAOYSA-N
XLogP1.60
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645567
Imidazo[1,2-b]pyridazine deriv. 2d
CID 6539040
Imidazo[1,2-a]pyridine derivative, 2b
CID 25023754
N-(5-(2-Amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyridin-3-yl)-4-chlorobenzenesulfonamide
CID 42623385
3-[6-chloro-2-methyl-8-[(2-methyl-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 134135057
3-[6-chloro-2-methyl-8-(pyridin-3-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 134138026
3-[6-chloro-2-methyl-8-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 134141075
3-[6-chloro-2-methyl-8-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 134142679
3-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 134155258
2-[[5-chloro-2-[[2-[(1-methylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168296168
N-([1,2,4]Triazolo[4,3-a]pyridin-3-ylmethyl)-4-chlorobenzenesulfonamide
CID 9324244

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189567) is 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cnn12.
What is the InChIKey of 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WCUNHYAHNLJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2S/c1-12-19-20-16-10-14(11-18-23(12)16)21-6-8-22(9-7-21)26(24,25)15-4-2-13(17)3-5-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 392.87 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).