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

C6H9N5O2S — CID 130735027

IUPACN-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C6H9N5O2S/c1-3(12)8-4(13)2-14-6-9-5(7)10-11-6/h2H2,1H3,(H,8,12,13)(H3,7,9,10,11)
InChIKeyPYHJCKVJLSHIIH-UHFFFAOYSA-N
MW215.24 g/mol
LogP-0.86
Rot. Bonds3

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

N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 130735027) has the molecular formula C6H9N5O2S and a molecular weight of 215.24 g/mol. Its IUPAC name is N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID130735027
Molecular FormulaC6H9N5O2S
Molecular Weight215.24 g/mol
Exact Mass215.05
IUPAC NameN-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C6H9N5O2S/c1-3(12)8-4(13)2-14-6-9-5(7)10-11-6/h2H2,1H3,(H,8,12,13)(H3,7,9,10,11)
InChIKeyPYHJCKVJLSHIIH-UHFFFAOYSA-N
XLogP-0.86
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 34227623
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43213047
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3303284
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9019438
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]acetamide
CID 98495357
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 8010160
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 130735027) is N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PYHJCKVJLSHIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O2S/c1-3(12)8-4(13)2-14-6-9-5(7)10-11-6/h2H2,1H3,(H,8,12,13)(H3,7,9,10,11).
What are the key properties of N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 215.24 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 130735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).