1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine

C21H24N6O4S2 — CID 24566866

IUPAC1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N6O4S2/c1-24-10-12-26(13-11-24)33(30,31)17-8-9-19(18(15-17)27(28)29)32-21-23-22-20(25(21)2)14-16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3
InChIKeyGDEZVGZTWIPHLJ-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.40
Rot. Bonds7

About 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine

1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine (PubChem CID 24566866) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
PubChem CID24566866
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC Name1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N6O4S2/c1-24-10-12-26(13-11-24)33(30,31)17-8-9-19(18(15-17)27(28)29)32-21-23-22-20(25(21)2)14-16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3
InChIKeyGDEZVGZTWIPHLJ-UHFFFAOYSA-N
XLogP2.40
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine with MolForge

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Related Compounds

1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
CID 24631988
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
CID 9283433
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
(1R)-N,N-dimethyl-1-[5-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propan-1-amine
CID 98384382
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine (CID 24566866) is 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Sc3nnc(Cc4ccccc4)n3C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The InChIKey is GDEZVGZTWIPHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-24-10-12-26(13-11-24)33(30,31)17-8-9-19(18(15-17)27(28)29)32-21-23-22-20(25(21)2)14-16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3.
What are the key properties of 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine has a molecular weight of 488.60 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 24566866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).