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

C20H17N3O3S — CID 135520302

IUPAC3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C20H17N3O3S/c24-10-11-26-14-8-9-16(18(25)12-14)19-21-22-20(27)23(19)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,24-25H,10-11H2,(H,22,27)
InChIKeyBQMIWCHKHOATFT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds5

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

3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135520302) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID135520302
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C20H17N3O3S/c24-10-11-26-14-8-9-16(18(25)12-14)19-21-22-20(27)23(19)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,24-25H,10-11H2,(H,22,27)
InChIKeyBQMIWCHKHOATFT-UHFFFAOYSA-N
XLogP3.83
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 135520302) is 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is OCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1.
What is the InChIKey of 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BQMIWCHKHOATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-10-11-26-14-8-9-16(18(25)12-14)19-21-22-20(27)23(19)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,24-25H,10-11H2,(H,22,27).
What are the key properties of 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 379.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135520302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).