3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3O2S — CID 135453056

IUPAC3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cccc(C)c1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)20-16(18-19-17(20)23)13-8-7-12(21)9-14(13)22/h4-9,21-22H,3H2,1-2H3,(H,19,23)
InChIKeyDCELDCIALNVGGG-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.88
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135453056) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135453056
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cccc(C)c1-n1c(-c2ccc(O)cc2O)n[nH]c1=S
InChIInChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)20-16(18-19-17(20)23)13-8-7-12(21)9-14(13)22/h4-9,21-22H,3H2,1-2H3,(H,19,23)
InChIKeyDCELDCIALNVGGG-UHFFFAOYSA-N
XLogP3.88
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.88
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

BX-2819
CID 135566474
5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(2,4-dihydroxyphenyl)-4-(1-naphthyl)-1H-1,2,4-triazole-5-thione
CID 2193178
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135453056) is 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cccc(C)c1-n1c(-c2ccc(O)cc2O)n[nH]c1=S.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DCELDCIALNVGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-11-6-4-5-10(2)15(11)20-16(18-19-17(20)23)13-8-7-12(21)9-14(13)22/h4-9,21-22H,3H2,1-2H3,(H,19,23).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(2-ethyl-6-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135453056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).