3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C7H12N6OS — CID 62883796

IUPAC3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCCN=[N+]=[N-])n[nH]c1=O
InChIInChI=1S/C7H12N6OS/c1-5(2)13-6(14)10-11-7(13)15-4-3-9-12-8/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyQTALUIMZJFEUIE-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.55
Rot. Bonds5

About 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883796) has the molecular formula C7H12N6OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883796
Molecular FormulaC7H12N6OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCCN=[N+]=[N-])n[nH]c1=O
InChIInChI=1S/C7H12N6OS/c1-5(2)13-6(14)10-11-7(13)15-4-3-9-12-8/h5H,3-4H2,1-2H3,(H,10,14)
InChIKeyQTALUIMZJFEUIE-UHFFFAOYSA-N
XLogP1.55
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[4-(ethylamino)hexylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106808363
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 76975728
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-[(6-chloropyridazin-3-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104514379
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883796) is 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCCN=[N+]=[N-])n[nH]c1=O.
What is the InChIKey of 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QTALUIMZJFEUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6OS/c1-5(2)13-6(14)10-11-7(13)15-4-3-9-12-8/h5H,3-4H2,1-2H3,(H,10,14).
What are the key properties of 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 228.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).