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

C9H16N6O2S — CID 2630093

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C9H16N6O2S/c1-9(2,3)13-7(17)11-5(16)4-18-8-12-6(10)14-15-8/h4H2,1-3H3,(H3,10,12,14,15)(H2,11,13,16,17)
InChIKeySKPNMADIGFTWBZ-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.10
Rot. Bonds3

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide (PubChem CID 2630093) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
PubChem CID2630093
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C9H16N6O2S/c1-9(2,3)13-7(17)11-5(16)4-18-8-12-6(10)14-15-8/h4H2,1-3H3,(H3,10,12,14,15)(H2,11,13,16,17)
InChIKeySKPNMADIGFTWBZ-UHFFFAOYSA-N
XLogP0.10
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 5307194
N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410443
N-(3-decylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 3115146
N-(5-Isobutylsulfanyl-1H-[1,2,4]triazol-3-yl)-acetamide
CID 575803
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2630097
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylacetamide
CID 4295590
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
CID 4547292
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5032530
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7704555
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7704588
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7704589
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7704598

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide (CID 2630093) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide is CC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is SKPNMADIGFTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-9(2,3)13-7(17)11-5(16)4-18-8-12-6(10)14-15-8/h4H2,1-3H3,(H3,10,12,14,15)(H2,11,13,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 272.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 2630093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).