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

C18H19N3OS — CID 3001235

IUPAC4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C18H19N3OS/c22-16-11-13-7-5-4-6-12(13)10-15(16)17-19-20-18(23)21(17)14-8-2-1-3-9-14/h4-7,10-11,14,22H,1-3,8-9H2,(H,20,23)
InChIKeyHPLDEUJLUPLJGL-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.97
Rot. Bonds2

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

4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3001235) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3001235
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C18H19N3OS/c22-16-11-13-7-5-4-6-12(13)10-15(16)17-19-20-18(23)21(17)14-8-2-1-3-9-14/h4-7,10-11,14,22H,1-3,8-9H2,(H,20,23)
InChIKeyHPLDEUJLUPLJGL-UHFFFAOYSA-N
XLogP4.97
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.97
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 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 3001235) is 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is Oc1cc2ccccc2cc1-c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HPLDEUJLUPLJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-16-11-13-7-5-4-6-12(13)10-15(16)17-19-20-18(23)21(17)14-8-2-1-3-9-14/h4-7,10-11,14,22H,1-3,8-9H2,(H,20,23).
What are the key properties of 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).