N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine

C7H12N4OS — CID 156563566

IUPACN-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine
SMILESSNCC1(Cn2cncn2)COC1
InChIInChI=1S/C7H12N4OS/c13-10-1-7(3-12-4-7)2-11-6-8-5-9-11/h5-6,10,13H,1-4H2
InChIKeyFQHROCGOSOOMLS-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.27
Rot. Bonds4

About N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine

N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine (PubChem CID 156563566) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine
PubChem CID156563566
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC NameN-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine
SMILESSNCC1(Cn2cncn2)COC1
InChIInChI=1S/C7H12N4OS/c13-10-1-7(3-12-4-7)2-11-6-8-5-9-11/h5-6,10,13H,1-4H2
InChIKeyFQHROCGOSOOMLS-UHFFFAOYSA-N
XLogP-0.27
TPSA51.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine?
The IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine (CID 156563566) is N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine is SNCC1(Cn2cncn2)COC1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine?
The InChIKey is FQHROCGOSOOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c13-10-1-7(3-12-4-7)2-11-6-8-5-9-11/h5-6,10,13H,1-4H2.
What are the key properties of N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine?
N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine has a molecular weight of 200.27 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]thiohydroxylamine is sourced from PubChem (CID 156563566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).