[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C17H32N5O3S2+ — CID 7252774

IUPAC[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C
InChIInChI=1S/C17H31N5O3S2/c1-5-7-9-22-16(14(6-2)21(3)4)19-20-17(22)26-11-15(23)18-13-8-10-27(24,25)12-13/h13-14H,5-12H2,1-4H3,(H,18,23)/p+1/t13-,14+/m0/s1
InChIKeyHCOXDKYZLHYWEW-UONOGXRCSA-O
MW418.61 g/mol
LogP0.07
Rot. Bonds10

About [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7252774) has the molecular formula C17H32N5O3S2+ and a molecular weight of 418.61 g/mol. Its IUPAC name is [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7252774
Molecular FormulaC17H32N5O3S2+
Molecular Weight418.61 g/mol
Exact Mass418.19
IUPAC Name[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C
InChIInChI=1S/C17H31N5O3S2/c1-5-7-9-22-16(14(6-2)21(3)4)19-20-17(22)26-11-15(23)18-13-8-10-27(24,25)12-13/h13-14H,5-12H2,1-4H3,(H,18,23)/p+1/t13-,14+/m0/s1
InChIKeyHCOXDKYZLHYWEW-UONOGXRCSA-O
XLogP0.07
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(2-methylpropylsulfonyl)acetamide
CID 45827182
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8371267
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8371271
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937339
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937346
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937353
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937355
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 1451309

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7252774) is [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is HCOXDKYZLHYWEW-UONOGXRCSA-O. The full InChI is InChI=1S/C17H31N5O3S2/c1-5-7-9-22-16(14(6-2)21(3)4)19-20-17(22)26-11-15(23)18-13-8-10-27(24,25)12-13/h13-14H,5-12H2,1-4H3,(H,18,23)/p+1/t13-,14+/m0/s1.
What are the key properties of [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 418.61 g/mol, XLogP of 0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-butyl-5-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7252774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).