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

C15H27N6O2S+ — CID 9379474

IUPAC2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)C)CC1
InChIInChI=1S/C15H26N6O2S/c1-4-20-11-16-18-15(20)24-10-14(23)21-7-5-19(6-8-21)9-13(22)17-12(2)3/h11-12H,4-10H2,1-3H3,(H,17,22)/p+1
InChIKeyYEUJHWUHWIFSCV-UHFFFAOYSA-O
MW355.49 g/mol
LogP-1.36
Rot. Bonds7

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

2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (PubChem CID 9379474) has the molecular formula C15H27N6O2S+ and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
PubChem CID9379474
Molecular FormulaC15H27N6O2S+
Molecular Weight355.49 g/mol
Exact Mass355.19
IUPAC Name2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
SMILESCCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)C)CC1
InChIInChI=1S/C15H26N6O2S/c1-4-20-11-16-18-15(20)24-10-14(23)21-7-5-19(6-8-21)9-13(22)17-12(2)3/h11-12H,4-10H2,1-3H3,(H,17,22)/p+1
InChIKeyYEUJHWUHWIFSCV-UHFFFAOYSA-O
XLogP-1.36
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3903717
2-[3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 25640156
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 133851724
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
CID 68985525
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-cyclohexylacetamide
CID 1649719
N-cyclohexyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819260
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4819429
N-(propan-2-ylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819749
N-(2-methoxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352425
N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-ethyl-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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide (CID 9379474) is 2-[4-[2-[(4-ethyl-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-ethyl-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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is CCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
The InChIKey is YEUJHWUHWIFSCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N6O2S/c1-4-20-11-16-18-15(20)24-10-14(23)21-7-5-19(6-8-21)9-13(22)17-12(2)3/h11-12H,4-10H2,1-3H3,(H,17,22)/p+1.
What are the key properties of 2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide has a molecular weight of 355.49 g/mol, XLogP of -1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 9379474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).