1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine

C19H18Cl2N6O4S — CID 60524272

IUPAC1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
SMILESO=[N+]([O-])c1cccc(-c2ncn(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)c1
InChIInChI=1S/C19H18Cl2N6O4S/c20-16-5-2-6-17(18(16)21)32(30,31)26-9-7-24(8-10-26)13-25-12-22-19(23-25)14-3-1-4-15(11-14)27(28)29/h1-6,11-12H,7-10,13H2
InChIKeyMGAFMZIBLYJFKS-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.12
Rot. Bonds6

About 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine

1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine (PubChem CID 60524272) has the molecular formula C19H18Cl2N6O4S and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
PubChem CID60524272
Molecular FormulaC19H18Cl2N6O4S
Molecular Weight497.36 g/mol
Exact Mass496.05
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
SMILESO=[N+]([O-])c1cccc(-c2ncn(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)c1
InChIInChI=1S/C19H18Cl2N6O4S/c20-16-5-2-6-17(18(16)21)32(30,31)26-9-7-24(8-10-26)13-25-12-22-19(23-25)14-3-1-4-15(11-14)27(28)29/h1-6,11-12H,7-10,13H2
InChIKeyMGAFMZIBLYJFKS-UHFFFAOYSA-N
XLogP3.12
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 55681236
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55626696
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94555682
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
4-chloro-5-[4-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 55681109

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine (CID 60524272) is 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine is O=[N+]([O-])c1cccc(-c2ncn(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)n2)c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
The InChIKey is MGAFMZIBLYJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O4S/c20-16-5-2-6-17(18(16)21)32(30,31)26-9-7-24(8-10-26)13-25-12-22-19(23-25)14-3-1-4-15(11-14)27(28)29/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine?
1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine has a molecular weight of 497.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine is sourced from PubChem (CID 60524272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).