5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C22H24N6O4S — CID 46567148

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C2COc3ccccc3O2)nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1=S
InChIInChI=1S/C22H24N6O4S/c1-24-21(20-14-31-18-4-2-3-5-19(18)32-20)23-27(22(24)33)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)28(29)30/h2-9,20H,10-15H2,1H3
InChIKeyMYBJZVZZFSRLBH-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.15
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 46567148) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID46567148
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C2COc3ccccc3O2)nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1=S
InChIInChI=1S/C22H24N6O4S/c1-24-21(20-14-31-18-4-2-3-5-19(18)32-20)23-27(22(24)33)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)28(29)30/h2-9,20H,10-15H2,1H3
InChIKeyMYBJZVZZFSRLBH-UHFFFAOYSA-N
XLogP3.15
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55351995
(3S)-1-[[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-3-carboxamide
CID 124733559
5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2405554
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 3324764
2-[[bis(2-methylpropyl)amino]methyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 31055616
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 18081620
N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide
CID 25333403
(5S)-5-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59735366
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 38153842
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 42924619
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937060
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 46567148) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(C2COc3ccccc3O2)nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1=S.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is MYBJZVZZFSRLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-24-21(20-14-31-18-4-2-3-5-19(18)32-20)23-27(22(24)33)15-25-10-12-26(13-11-25)16-6-8-17(9-7-16)28(29)30/h2-9,20H,10-15H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 468.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 46567148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).