[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol

C13H19N3O2S — CID 111975896

IUPAC[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
SMILESC=CCn1c(SCC2(CO)COC2)nnc1C1CC1
InChIInChI=1S/C13H19N3O2S/c1-2-5-16-11(10-3-4-10)14-15-12(16)19-9-13(6-17)7-18-8-13/h2,10,17H,1,3-9H2
InChIKeyGHXSZBHBYNYJCT-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.44
Rot. Bonds7

About [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol

[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol (PubChem CID 111975896) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
PubChem CID111975896
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
SMILESC=CCn1c(SCC2(CO)COC2)nnc1C1CC1
InChIInChI=1S/C13H19N3O2S/c1-2-5-16-11(10-3-4-10)14-15-12(16)19-9-13(6-17)7-18-8-13/h2,10,17H,1,3-9H2
InChIKeyGHXSZBHBYNYJCT-UHFFFAOYSA-N
XLogP1.44
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol with MolForge

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Related Compounds

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2101833
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 134021319
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 47096178
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
CID 154905547
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
N-(2-chloro-3-pyridinyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19726984
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915

Frequently Asked Questions

What is the IUPAC name of [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol (CID 111975896) is [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol is C=CCn1c(SCC2(CO)COC2)nnc1C1CC1.
What is the InChIKey of [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The InChIKey is GHXSZBHBYNYJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-5-16-11(10-3-4-10)14-15-12(16)19-9-13(6-17)7-18-8-13/h2,10,17H,1,3-9H2.
What are the key properties of [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol?
[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol has a molecular weight of 281.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 111975896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).