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

C19H15N3O2S — CID 136620807

IUPAC3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(O)ccc1-c1n[nH]c(=S)n1-c1cccc2c(O)cccc12
InChIInChI=1S/C19H15N3O2S/c1-11-10-12(23)8-9-13(11)18-20-21-19(25)22(18)16-6-2-5-15-14(16)4-3-7-17(15)24/h2-10,23-24H,1H3,(H,21,25)
InChIKeyCKNOATFQJSNNLX-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.47
Rot. Bonds2

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

3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 136620807) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID136620807
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(O)ccc1-c1n[nH]c(=S)n1-c1cccc2c(O)cccc12
InChIInChI=1S/C19H15N3O2S/c1-11-10-12(23)8-9-13(11)18-20-21-19(25)22(18)16-6-2-5-15-14(16)4-3-7-17(15)24/h2-10,23-24H,1H3,(H,21,25)
InChIKeyCKNOATFQJSNNLX-UHFFFAOYSA-N
XLogP4.47
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
CID 136620870
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
CID 135466513
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
CID 137147853
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135520302
4-(2-fluoro-3-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 136620813
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 143627674
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
4-(2,3-dimethylphenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135621832

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 136620807) is 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(O)ccc1-c1n[nH]c(=S)n1-c1cccc2c(O)cccc12.
What is the InChIKey of 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CKNOATFQJSNNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-11-10-12(23)8-9-13(11)18-20-21-19(25)22(18)16-6-2-5-15-14(16)4-3-7-17(15)24/h2-10,23-24H,1H3,(H,21,25).
What are the key properties of 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 349.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).