4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide

C9H12Br2N6OS — CID 87558878

IUPAC4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C9H12Br2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19)
InChIKeyGAMVBAKFSSHWBL-UHFFFAOYSA-N
MW412.11 g/mol
LogP0.19
Rot. Bonds2

About 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide

4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide (PubChem CID 87558878) has the molecular formula C9H12Br2N6OS and a molecular weight of 412.11 g/mol. Its IUPAC name is 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
PubChem CID87558878
Molecular FormulaC9H12Br2N6OS
Molecular Weight412.11 g/mol
Exact Mass409.92
IUPAC Name4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C9H12Br2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19)
InChIKeyGAMVBAKFSSHWBL-UHFFFAOYSA-N
XLogP0.19
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide (CID 87558878) is 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide is NC(=S)N1CCN(C(=O)Cn2nc(Br)nc2Br)CC1.
What is the InChIKey of 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The InChIKey is GAMVBAKFSSHWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19).
What are the key properties of 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide has a molecular weight of 412.11 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dibromo-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide is sourced from PubChem (CID 87558878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).