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

C20H15N3O3S — CID 143627674

IUPAC3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(O)c1cc(O)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)cc1O
InChIInChI=1S/C20H15N3O3S/c1-11(24)14-9-18(26)15(10-17(14)25)19-21-22-20(27)23(19)16-8-4-6-12-5-2-3-7-13(12)16/h2-10,24-26H,1H2,(H,22,27)
InChIKeyVDIGIKSKRJWKIT-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.69
Rot. Bonds3

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

3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 143627674) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID143627674
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESC=C(O)c1cc(O)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)cc1O
InChIInChI=1S/C20H15N3O3S/c1-11(24)14-9-18(26)15(10-17(14)25)19-21-22-20(27)23(19)16-8-4-6-12-5-2-3-7-13(12)16/h2-10,24-26H,1H2,(H,22,27)
InChIKeyVDIGIKSKRJWKIT-UHFFFAOYSA-N
XLogP4.69
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135520302
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
1-ethyl-3-hydroxy-5-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 68587488
3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 68750670
3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 67469516
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate
CID 58102255
4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 87561122

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 143627674) is 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is C=C(O)c1cc(O)c(-c2n[nH]c(=S)n2-c2cccc3ccccc23)cc1O.
What is the InChIKey of 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VDIGIKSKRJWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-11(24)14-9-18(26)15(10-17(14)25)19-21-22-20(27)23(19)16-8-4-6-12-5-2-3-7-13(12)16/h2-10,24-26H,1H2,(H,22,27).
What are the key properties of 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 377.43 g/mol, XLogP of 4.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143627674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).