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

C15H18ClN3O2S — CID 87749898

IUPAC3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-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-/m0/s1
InChIKeyFLBQIMSOGDTURS-RYUDHWBXSA-N
MW339.85 g/mol
LogP3.65
Rot. Bonds4

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

3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione (PubChem CID 87749898) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
PubChem CID87749898
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-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-/m0/s1
InChIKeyFLBQIMSOGDTURS-RYUDHWBXSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione (CID 87749898) is 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-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-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FLBQIMSOGDTURS-RYUDHWBXSA-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-/m0/s1.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenoxy)methyl]-4-[(1S,2S)-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-[(1S,2S)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87749898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).