2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

C8H15N5OS — CID 7704530

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H15N5OS/c1-5(2)3-10-6(14)4-15-8-11-7(9)12-13-8/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyDCJQNPVGIQRZJS-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.25
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 7704530) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID7704530
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H15N5OS/c1-5(2)3-10-6(14)4-15-8-11-7(9)12-13-8/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyDCJQNPVGIQRZJS-UHFFFAOYSA-N
XLogP0.25
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 7704530) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is DCJQNPVGIQRZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-5(2)3-10-6(14)4-15-8-11-7(9)12-13-8/h5H,3-4H2,1-2H3,(H,10,14)(H3,9,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 229.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7704530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).