3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione

C19H18N4O2S — CID 137147853

IUPAC3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc2[nH]1
InChIInChI=1S/C19H18N4O2S/c1-10(2)15-9-13-14(20-15)4-3-5-16(13)23-18(21-22-19(23)26)12-7-6-11(24)8-17(12)25/h3-10,20,24-25H,1-2H3,(H,22,26)
InChIKeyFFWYABUEIZMHEJ-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.61
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 137147853) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID137147853
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc2[nH]1
InChIInChI=1S/C19H18N4O2S/c1-10(2)15-9-13-14(20-15)4-3-5-16(13)23-18(21-22-19(23)26)12-7-6-11(24)8-17(12)25/h3-10,20,24-25H,1-2H3,(H,22,26)
InChIKeyFFWYABUEIZMHEJ-UHFFFAOYSA-N
XLogP4.61
TPSA89.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
CID 135466513
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(4-hydroxy-2-methylphenyl)-4-pyren-1-yl-1H-1,2,4-triazole-5-thione
CID 136620870
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-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143232501
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136597464
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 67469516
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione (CID 137147853) is 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione is CC(C)c1cc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc2[nH]1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FFWYABUEIZMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-10(2)15-9-13-14(20-15)4-3-5-16(13)23-18(21-22-19(23)26)12-7-6-11(24)8-17(12)25/h3-10,20,24-25H,1-2H3,(H,22,26).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 366.45 g/mol, XLogP of 4.61, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).