3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C24H25N3O2S — CID 67469516

IUPAC3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(O)CC(O)C(C)c1ccccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C24H25N3O2S/c1-15(28)14-22(29)16(2)18-10-5-6-12-20(18)23-25-26-24(30)27(23)21-13-7-9-17-8-3-4-11-19(17)21/h3-13,15-16,22,28-29H,14H2,1-2H3,(H,26,30)
InChIKeyMVAPVCGBZIUBRO-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.99
Rot. Bonds6

About 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 67469516) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID67469516
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCC(O)CC(O)C(C)c1ccccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C24H25N3O2S/c1-15(28)14-22(29)16(2)18-10-5-6-12-20(18)23-25-26-24(30)27(23)21-13-7-9-17-8-3-4-11-19(17)21/h3-13,15-16,22,28-29H,14H2,1-2H3,(H,26,30)
InChIKeyMVAPVCGBZIUBRO-UHFFFAOYSA-N
XLogP4.99
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
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-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 67469516) is 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is CC(O)CC(O)C(C)c1ccccc1-c1n[nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MVAPVCGBZIUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15(28)14-22(29)16(2)18-10-5-6-12-20(18)23-25-26-24(30)27(23)21-13-7-9-17-8-3-4-11-19(17)21/h3-13,15-16,22,28-29H,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 419.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67469516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).