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

C13H22N4O3S — CID 9376065

IUPACN-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C13H22N4O3S/c1-9(2)6-14-11(18)8-21-13-16-15-12(19)17(13)7-10-4-3-5-20-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,19)/t10-/m1/s1
InChIKeyLNXDVTQUVIWLAM-SNVBAGLBSA-N
MW314.41 g/mol
LogP0.61
Rot. Bonds7

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

N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9376065) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9376065
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C13H22N4O3S/c1-9(2)6-14-11(18)8-21-13-16-15-12(19)17(13)7-10-4-3-5-20-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,19)/t10-/m1/s1
InChIKeyLNXDVTQUVIWLAM-SNVBAGLBSA-N
XLogP0.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9376065) is N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CNC(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LNXDVTQUVIWLAM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-9(2)6-14-11(18)8-21-13-16-15-12(19)17(13)7-10-4-3-5-20-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,19)/t10-/m1/s1.
What are the key properties of N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 314.41 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9376065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).