3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine

C17H17Cl2N7O2S — CID 121145895

IUPAC3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N7O2S/c1-12-8-15(14(19)9-13(12)18)29(27,28)25-6-4-24(5-7-25)16-2-3-17(23-22-16)26-11-20-10-21-26/h2-3,8-11H,4-7H2,1H3
InChIKeyMOSWFCNDXQIUCF-UHFFFAOYSA-N
MW454.34 g/mol
LogP2.18
Rot. Bonds4

About 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine

3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine (PubChem CID 121145895) has the molecular formula C17H17Cl2N7O2S and a molecular weight of 454.34 g/mol. Its IUPAC name is 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine.

Molecular Properties

Compound Name3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
PubChem CID121145895
Molecular FormulaC17H17Cl2N7O2S
Molecular Weight454.34 g/mol
Exact Mass453.05
IUPAC Name3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N7O2S/c1-12-8-15(14(19)9-13(12)18)29(27,28)25-6-4-24(5-7-25)16-2-3-17(23-22-16)26-11-20-10-21-26/h2-3,8-11H,4-7H2,1H3
InChIKeyMOSWFCNDXQIUCF-UHFFFAOYSA-N
XLogP2.18
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyridazine
CID 122346010
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
2,4-dichloro-5-methyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135483
3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpyrazol-1-yl)pyridazine
CID 121034214
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333161
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyrimidine
CID 90627011
3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341388
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 121052944
3-(4-methylpiperidin-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052901

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The IUPAC name of 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine (CID 121145895) is 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine.
What is the SMILES notation for 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The canonical SMILES for 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine is Cc1cc(S(=O)(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
The InChIKey is MOSWFCNDXQIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N7O2S/c1-12-8-15(14(19)9-13(12)18)29(27,28)25-6-4-24(5-7-25)16-2-3-17(23-22-16)26-11-20-10-21-26/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine?
3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine has a molecular weight of 454.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,2,4-triazol-1-yl)pyridazine is sourced from PubChem (CID 121145895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).