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

C19H18N4O2S — CID 135466513

IUPAC3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1ccc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc21
InChIInChI=1S/C19H18N4O2S/c1-11(2)22-9-8-13-15(22)4-3-5-16(13)23-18(20-21-19(23)26)14-7-6-12(24)10-17(14)25/h3-11,24-25H,1-2H3,(H,21,26)
InChIKeyRKFOLXISFIXXRI-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.54
Rot. Bonds3

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

3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135466513) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135466513
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1ccc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc21
InChIInChI=1S/C19H18N4O2S/c1-11(2)22-9-8-13-15(22)4-3-5-16(13)23-18(20-21-19(23)26)14-7-6-12(24)10-17(14)25/h3-11,24-25H,1-2H3,(H,21,26)
InChIKeyRKFOLXISFIXXRI-UHFFFAOYSA-N
XLogP4.54
TPSA79.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.54
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-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione (CID 135466513) is 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione is CC(C)n1ccc2c(-n3c(-c4ccc(O)cc4O)n[nH]c3=S)cccc21.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RKFOLXISFIXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11(2)22-9-8-13-15(22)4-3-5-16(13)23-18(20-21-19(23)26)14-7-6-12(24)10-17(14)25/h3-11,24-25H,1-2H3,(H,21,26).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 366.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).