1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine

C19H20N6O4S2 — CID 24631988

IUPAC1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O4S2/c1-23-9-11-24(12-10-23)31(28,29)15-7-8-17(16(13-15)25(26)27)30-19-20-18(21-22-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,21,22)
InChIKeyMDYJLIGXHSVKEJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.47
Rot. Bonds6

About 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine

1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine (PubChem CID 24631988) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
PubChem CID24631988
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N6O4S2/c1-23-9-11-24(12-10-23)31(28,29)15-7-8-17(16(13-15)25(26)27)30-19-20-18(21-22-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,21,22)
InChIKeyMDYJLIGXHSVKEJ-UHFFFAOYSA-N
XLogP2.47
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434
1-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 18272338
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
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1-methyl-4-[4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]sulfonylpiperazine
CID 4841337
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine (CID 24631988) is 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine?
The InChIKey is MDYJLIGXHSVKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-23-9-11-24(12-10-23)31(28,29)15-7-8-17(16(13-15)25(26)27)30-19-20-18(21-22-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,21,22).
What are the key properties of 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine?
1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine has a molecular weight of 460.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperazine is sourced from PubChem (CID 24631988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).