2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione

C14H18BrN5O2S3 — CID 30798027

IUPAC2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(Cn2ncn(C3CC3)c2=S)CC1
InChIInChI=1S/C14H18BrN5O2S3/c15-12-3-4-13(24-12)25(21,22)18-7-5-17(6-8-18)10-20-14(23)19(9-16-20)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyZOWIRGKNBQATMI-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.54
Rot. Bonds5

About 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione

2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione (PubChem CID 30798027) has the molecular formula C14H18BrN5O2S3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
PubChem CID30798027
Molecular FormulaC14H18BrN5O2S3
Molecular Weight464.44 g/mol
Exact Mass462.98
IUPAC Name2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(Cn2ncn(C3CC3)c2=S)CC1
InChIInChI=1S/C14H18BrN5O2S3/c15-12-3-4-13(24-12)25(21,22)18-7-5-17(6-8-18)10-20-14(23)19(9-16-20)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2
InChIKeyZOWIRGKNBQATMI-UHFFFAOYSA-N
XLogP2.54
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione (CID 30798027) is 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione is O=S(=O)(c1ccc(Br)s1)N1CCN(Cn2ncn(C3CC3)c2=S)CC1.
What is the InChIKey of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
The InChIKey is ZOWIRGKNBQATMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2S3/c15-12-3-4-13(24-12)25(21,22)18-7-5-17(6-8-18)10-20-14(23)19(9-16-20)11-1-2-11/h3-4,9,11H,1-2,5-8,10H2.
What are the key properties of 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione?
2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione has a molecular weight of 464.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-cyclopropyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30798027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).