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

C20H21ClN6O2S — CID 17495317

IUPAC2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1-c1ccccc1
InChIInChI=1S/C20H21ClN6O2S/c1-15-22-25(20(30)26(15)17-5-3-2-4-6-17)14-23-9-11-24(12-10-23)18-8-7-16(21)13-19(18)27(28)29/h2-8,13H,9-12,14H2,1H3
InChIKeyFXXOQWWWKCAQAU-UHFFFAOYSA-N
MW444.95 g/mol
LogP4.05
Rot. Bonds5

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

2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 17495317) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID17495317
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1-c1ccccc1
InChIInChI=1S/C20H21ClN6O2S/c1-15-22-25(20(30)26(15)17-5-3-2-4-6-17)14-23-9-11-24(12-10-23)18-8-7-16(21)13-19(18)27(28)29/h2-8,13H,9-12,14H2,1H3
InChIKeyFXXOQWWWKCAQAU-UHFFFAOYSA-N
XLogP4.05
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.05
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 18132992
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 25361189
2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione
CID 17495307
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 30139597
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
4-benzyl-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26936718
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 17495317) is 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1-c1ccccc1.
What is the InChIKey of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is FXXOQWWWKCAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-15-22-25(20(30)26(15)17-5-3-2-4-6-17)14-23-9-11-24(12-10-23)18-8-7-16(21)13-19(18)27(28)29/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 444.95 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17495317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).