2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C16H20N6O4S2 — CID 24505258

IUPAC2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1=S
InChIInChI=1S/C16H20N6O4S2/c1-2-7-19-12-17-21(16(19)27)13-18-8-10-20(11-9-18)28(25,26)15-5-3-14(4-6-15)22(23)24/h2-6,12H,1,7-11,13H2
InChIKeyDCEJPABKDQBJGX-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.47
Rot. Bonds7

About 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 24505258) has the molecular formula C16H20N6O4S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID24505258
Molecular FormulaC16H20N6O4S2
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC Name2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1=S
InChIInChI=1S/C16H20N6O4S2/c1-2-7-19-12-17-21(16(19)27)13-18-8-10-20(11-9-18)28(25,26)15-5-3-14(4-6-15)22(23)24/h2-6,12H,1,7-11,13H2
InChIKeyDCEJPABKDQBJGX-UHFFFAOYSA-N
XLogP1.47
TPSA106.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9240005
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9243841
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232122
5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27368248
5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 42911148
1-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 167909863
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9244184
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9279953
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
CID 26940794
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 24505258) is 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1cnn(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1=S.
What is the InChIKey of 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is DCEJPABKDQBJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S2/c1-2-7-19-12-17-21(16(19)27)13-18-8-10-20(11-9-18)28(25,26)15-5-3-14(4-6-15)22(23)24/h2-6,12H,1,7-11,13H2.
What are the key properties of 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 424.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24505258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).