N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H22N4O2S — CID 8580571

IUPACN-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)CC)n[nH]c1=O
InChIInChI=1S/C12H22N4O2S/c1-5-7-16-10(18)14-15-11(16)19-8-9(17)13-12(3,4)6-2/h5-8H2,1-4H3,(H,13,17)(H,14,18)
InChIKeyUJCWYDGQKOGWGX-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.38
Rot. Bonds7

About N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8580571) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8580571
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)CC)n[nH]c1=O
InChIInChI=1S/C12H22N4O2S/c1-5-7-16-10(18)14-15-11(16)19-8-9(17)13-12(3,4)6-2/h5-8H2,1-4H3,(H,13,17)(H,14,18)
InChIKeyUJCWYDGQKOGWGX-UHFFFAOYSA-N
XLogP1.38
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8580571) is N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NC(C)(C)CC)n[nH]c1=O.
What is the InChIKey of N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UJCWYDGQKOGWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-7-16-10(18)14-15-11(16)19-8-9(17)13-12(3,4)6-2/h5-8H2,1-4H3,(H,13,17)(H,14,18).
What are the key properties of N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 286.40 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8580571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).