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

C13H22N4O3S — CID 9376041

IUPACN-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C13H22N4O3S/c1-13(2,3)14-10(18)8-21-12-16-15-11(19)17(12)7-9-5-4-6-20-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyQJLGMUUFAACQHI-VIFPVBQESA-N
MW314.41 g/mol
LogP0.76
Rot. Bonds5

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

N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9376041) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9376041
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C13H22N4O3S/c1-13(2,3)14-10(18)8-21-12-16-15-11(19)17(12)7-9-5-4-6-20-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyQJLGMUUFAACQHI-VIFPVBQESA-N
XLogP0.76
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9376041) is N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1n[nH]c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QJLGMUUFAACQHI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-13(2,3)14-10(18)8-21-12-16-15-11(19)17(12)7-9-5-4-6-20-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,19)/t9-/m0/s1.
What are the key properties of N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 314.41 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9376041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).