4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C16H21N3OS — CID 769951

IUPAC4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-7-9-14(10-8-12)20-11-15-17-18-16(21)19(15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,21)
InChIKeyMXJSDZMZXFRRCO-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.33
Rot. Bonds4

About 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 769951) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID769951
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-12-7-9-14(10-8-12)20-11-15-17-18-16(21)19(15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,21)
InChIKeyMXJSDZMZXFRRCO-UHFFFAOYSA-N
XLogP4.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 769951) is 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MXJSDZMZXFRRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-7-9-14(10-8-12)20-11-15-17-18-16(21)19(15)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,21).
What are the key properties of 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).