3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H18ClN3OS — CID 11151469

IUPAC3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-12-9-5-4-8-11(12)13(20)14-17-18-15(21)19(14)10-6-2-1-3-7-10/h4-5,8-10,13,20H,1-3,6-7H2,(H,18,21)
InChIKeyCEPUMNSIGOZXMX-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.18
Rot. Bonds3

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

3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 11151469) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID11151469
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESOC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-12-9-5-4-8-11(12)13(20)14-17-18-15(21)19(14)10-6-2-1-3-7-10/h4-5,8-10,13,20H,1-3,6-7H2,(H,18,21)
InChIKeyCEPUMNSIGOZXMX-UHFFFAOYSA-N
XLogP4.18
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
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 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 11151469) is 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is OC(c1ccccc1Cl)c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CEPUMNSIGOZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-12-9-5-4-8-11(12)13(20)14-17-18-15(21)19(14)10-6-2-1-3-7-10/h4-5,8-10,13,20H,1-3,6-7H2,(H,18,21).
What are the key properties of 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.85 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-hydroxymethyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11151469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).