N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H22N4O3S2 — CID 7514203

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O3S2/c1-4-10(2)17(11-5-6-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyXFQTZYYVFYEZOV-QWRGUYRKSA-N
MW346.48 g/mol
LogP0.72
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7514203) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7514203
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O3S2/c1-4-10(2)17(11-5-6-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyXFQTZYYVFYEZOV-QWRGUYRKSA-N
XLogP0.72
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16306227
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 16318090
N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 4839537
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
N-(1,1-dioxothiolan-3-yl)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 16309119
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4834658
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-((1-methyl-1H-tetrazol-5-yl)thio)acetamide
CID 16317486
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 16273137
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
1-(2,6-Dimethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]ethanone
CID 45825968
3-butylsulfonyl-N-propan-2-yl-N-propyl-1,2,4-triazole-1-carboxamide
CID 20354900
N-propan-2-yl-N-propyl-3-propylsulfonyl-1,2,4-triazole-1-carboxamide
CID 20355057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7514203) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@H](C)N(C(=O)CSc1nncn1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XFQTZYYVFYEZOV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-4-10(2)17(11-5-6-22(19,20)8-11)12(18)7-21-13-15-14-9-16(13)3/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 346.48 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7514203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).