4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H21N3O2S — CID 750832

IUPAC4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,22)
InChIKeyOIASDNHOAPSECT-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.13
Rot. Bonds4

About 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 750832) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID750832
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,22)
InChIKeyOIASDNHOAPSECT-UHFFFAOYSA-N
XLogP4.13
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 883478

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 750832) is 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1OC.
What is the InChIKey of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OIASDNHOAPSECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,22).
What are the key properties of 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 319.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 750832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).