2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide

C14H25N6O2S+ — CID 9378495

IUPAC2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[NH+]1CCN(C(=O)CSc2nncn2C)CC1
InChIInChI=1S/C14H24N6O2S/c1-11(2)16-12(21)8-19-4-6-20(7-5-19)13(22)9-23-14-17-15-10-18(14)3/h10-11H,4-9H2,1-3H3,(H,16,21)/p+1
InChIKeyWOBFEWDVJFGDIR-UHFFFAOYSA-O
MW341.46 g/mol
LogP-1.84
Rot. Bonds6

About 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (PubChem CID 9378495) has the molecular formula C14H25N6O2S+ and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
PubChem CID9378495
Molecular FormulaC14H25N6O2S+
Molecular Weight341.46 g/mol
Exact Mass341.18
IUPAC Name2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[NH+]1CCN(C(=O)CSc2nncn2C)CC1
InChIInChI=1S/C14H24N6O2S/c1-11(2)16-12(21)8-19-4-6-20(7-5-19)13(22)9-23-14-17-15-10-18(14)3/h10-11H,4-9H2,1-3H3,(H,16,21)/p+1
InChIKeyWOBFEWDVJFGDIR-UHFFFAOYSA-O
XLogP-1.84
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2374457
N-cyclohexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855555
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3903717
N-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71797992
N-[2-(4-methyl-4H-1,2,4-triazol-3-ylthio)ethyl]-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986292
(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride
CID 68985524
(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid
CID 68985525
N-(propan-2-ylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819749
N-(2-methylpropyl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352431
N-(ethylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352440
N-cyclopropyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7352483
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (CID 9378495) is 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[NH+]1CCN(C(=O)CSc2nncn2C)CC1.
What is the InChIKey of 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WOBFEWDVJFGDIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N6O2S/c1-11(2)16-12(21)8-19-4-6-20(7-5-19)13(22)9-23-14-17-15-10-18(14)3/h10-11H,4-9H2,1-3H3,(H,16,21)/p+1.
What are the key properties of 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide has a molecular weight of 341.46 g/mol, XLogP of -1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 9378495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).