2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C13H22N4O4S2 — CID 9377367

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C13H22N4O4S2/c1-3-4-6-17-11(19)15-16-12(17)22-8-10(18)14-13(2)5-7-23(20,21)9-13/h3-9H2,1-2H3,(H,14,18)(H,15,19)/t13-/m0/s1
InChIKeyUVOZZEYUJMIETC-ZDUSSCGKSA-N
MW362.48 g/mol
LogP0.16
Rot. Bonds7

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9377367) has the molecular formula C13H22N4O4S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9377367
Molecular FormulaC13H22N4O4S2
Molecular Weight362.48 g/mol
Exact Mass362.11
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCn1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C13H22N4O4S2/c1-3-4-6-17-11(19)15-16-12(17)22-8-10(18)14-13(2)5-7-23(20,21)9-13/h3-9H2,1-2H3,(H,14,18)(H,15,19)/t13-/m0/s1
InChIKeyUVOZZEYUJMIETC-ZDUSSCGKSA-N
XLogP0.16
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 9377367) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is CCCCn1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UVOZZEYUJMIETC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N4O4S2/c1-3-4-6-17-11(19)15-16-12(17)22-8-10(18)14-13(2)5-7-23(20,21)9-13/h3-9H2,1-2H3,(H,14,18)(H,15,19)/t13-/m0/s1.
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 362.48 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).