3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione

C23H22N4O2S — CID 135414457

IUPAC3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCC1(n2ccc3c(-n4c(-c5cc(C6CC6)c(O)cc5O)n[nH]c4=S)cccc32)CC1
InChIInChI=1S/C23H22N4O2S/c1-23(8-9-23)26-10-7-14-17(26)3-2-4-18(14)27-21(24-25-22(27)30)16-11-15(13-5-6-13)19(28)12-20(16)29/h2-4,7,10-13,28-29H,5-6,8-9H2,1H3,(H,25,30)
InChIKeyVDODPAGJCVTEJQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.35
Rot. Bonds4

About 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione

3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 135414457) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID135414457
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCC1(n2ccc3c(-n4c(-c5cc(C6CC6)c(O)cc5O)n[nH]c4=S)cccc32)CC1
InChIInChI=1S/C23H22N4O2S/c1-23(8-9-23)26-10-7-14-17(26)3-2-4-18(14)27-21(24-25-22(27)30)16-11-15(13-5-6-13)19(28)12-20(16)29/h2-4,7,10-13,28-29H,5-6,8-9H2,1H3,(H,25,30)
InChIKeyVDODPAGJCVTEJQ-UHFFFAOYSA-N
XLogP5.35
TPSA79.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.35
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-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione (CID 135414457) is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione is CC1(n2ccc3c(-n4c(-c5cc(C6CC6)c(O)cc5O)n[nH]c4=S)cccc32)CC1.
What is the InChIKey of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VDODPAGJCVTEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-23(8-9-23)26-10-7-14-17(26)3-2-4-18(14)27-21(24-25-22(27)30)16-11-15(13-5-6-13)19(28)12-20(16)29/h2-4,7,10-13,28-29H,5-6,8-9H2,1H3,(H,25,30).
What are the key properties of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione?
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 418.52 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-[1-(1-methylcyclopropyl)indol-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135414457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).