3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione

C15H18ClN3O2S — CID 11566283

IUPAC3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESO[C@@H]1CCCC[C@H]1n1c(COc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H18ClN3O2S/c16-10-5-1-4-8-13(10)21-9-14-17-18-15(22)19(14)11-6-2-3-7-12(11)20/h1,4-5,8,11-12,20H,2-3,6-7,9H2,(H,18,22)/t11-,12-/m1/s1
InChIKeyFLBQIMSOGDTURS-VXGBXAGGSA-N
MW339.85 g/mol
LogP3.65
Rot. Bonds4

About 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione (PubChem CID 11566283) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
PubChem CID11566283
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
SMILESO[C@@H]1CCCC[C@H]1n1c(COc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H18ClN3O2S/c16-10-5-1-4-8-13(10)21-9-14-17-18-15(22)19(14)11-6-2-3-7-12(11)20/h1,4-5,8,11-12,20H,2-3,6-7,9H2,(H,18,22)/t11-,12-/m1/s1
InChIKeyFLBQIMSOGDTURS-VXGBXAGGSA-N
XLogP3.65
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
CID 87749898
4-cyclopentyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 22696377
3-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802
3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 11588092
4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 62358714
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7755114
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 4986676
2-(2-chlorophenoxy)-N-cyclopentyl-N-methylacetamide
CID 92674739
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
methyl 2-[[2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 7360268
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 3942108
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7755014

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione (CID 11566283) is 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione is O[C@@H]1CCCC[C@H]1n1c(COc2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FLBQIMSOGDTURS-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-10-5-1-4-8-13(10)21-9-14-17-18-15(22)19(14)11-6-2-3-7-12(11)20/h1,4-5,8,11-12,20H,2-3,6-7,9H2,(H,18,22)/t11-,12-/m1/s1.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 339.85 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11566283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).