2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone

C9H17N6OS+ — CID 7743191

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILESC[NH+]1CCN(C(=O)CSc2nncn2N)CC1
InChIInChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3/p+1
InChIKeyZQOKNPIPQLVJHJ-UHFFFAOYSA-O
MW257.34 g/mol
LogP-2.56
Rot. Bonds3

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone (PubChem CID 7743191) has the molecular formula C9H17N6OS+ and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
PubChem CID7743191
Molecular FormulaC9H17N6OS+
Molecular Weight257.34 g/mol
Exact Mass257.12
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILESC[NH+]1CCN(C(=O)CSc2nncn2N)CC1
InChIInChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3/p+1
InChIKeyZQOKNPIPQLVJHJ-UHFFFAOYSA-O
XLogP-2.56
TPSA81.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl piperazine-1-carboxylate;hydrochloride
CID 145736585
N-(propan-2-yl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7675567
2-[(4-Amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743192
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7866644
2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 9378495
2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 9378496
N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9378497
N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 9378498
(2S)-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378516
2-[[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9378524
N,N-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9378529
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropanamide
CID 9378547

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone (CID 7743191) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone is C[NH+]1CCN(C(=O)CSc2nncn2N)CC1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The InChIKey is ZQOKNPIPQLVJHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3/p+1.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone has a molecular weight of 257.34 g/mol, XLogP of -2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone is sourced from PubChem (CID 7743191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).