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

C19H25ClN6O2S — CID 18132992

IUPAC2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1C1CC1
InChIInChI=1S/C19H25ClN6O2S/c1-13(2)18-21-24(19(29)25(18)15-4-5-15)12-22-7-9-23(10-8-22)16-6-3-14(20)11-17(16)26(27)28/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3
InChIKeyVMAQIFYDRNTEHJ-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.21
Rot. Bonds6

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

2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 18132992) has the molecular formula C19H25ClN6O2S and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID18132992
Molecular FormulaC19H25ClN6O2S
Molecular Weight436.97 g/mol
Exact Mass436.14
IUPAC Name2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1C1CC1
InChIInChI=1S/C19H25ClN6O2S/c1-13(2)18-21-24(19(29)25(18)15-4-5-15)12-22-7-9-23(10-8-22)16-6-3-14(20)11-17(16)26(27)28/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3
InChIKeyVMAQIFYDRNTEHJ-UHFFFAOYSA-N
XLogP4.21
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.21
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-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868203
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 17495317
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-cyclopropyl-5-propan-2-yl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18150111
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
4-cyclopropyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-propan-2-yl-1,2,4-triazole-3-thione
CID 35868332
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
3-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 25361189
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (CID 18132992) is 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is CC(C)c1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1C1CC1.
What is the InChIKey of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is VMAQIFYDRNTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2S/c1-13(2)18-21-24(19(29)25(18)15-4-5-15)12-22-7-9-23(10-8-22)16-6-3-14(20)11-17(16)26(27)28/h3,6,11,13,15H,4-5,7-10,12H2,1-2H3.
What are the key properties of 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 436.97 g/mol, XLogP of 4.21, 6 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]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18132992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).