3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C24H26N4OS — CID 40601156

IUPAC3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(-c3n[nH]c(=S)n3C[C@H]3CCCO3)cc12
InChIInChI=1S/C24H26N4OS/c1-16-17(2)27(14-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23-25-26-24(30)28(23)15-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyFTQZMFBDEDGFTI-HXUWFJFHSA-N
MW418.57 g/mol
LogP5.41
Rot. Bonds5

About 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 40601156) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID40601156
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(-c3n[nH]c(=S)n3C[C@H]3CCCO3)cc12
InChIInChI=1S/C24H26N4OS/c1-16-17(2)27(14-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23-25-26-24(30)28(23)15-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,26,30)/t20-/m1/s1
InChIKeyFTQZMFBDEDGFTI-HXUWFJFHSA-N
XLogP5.41
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzyl-2,3-dimethylindol-5-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17376791
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
4-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 45158214
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 40601156) is 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1c(C)n(Cc2ccccc2)c2ccc(-c3n[nH]c(=S)n3C[C@H]3CCCO3)cc12.
What is the InChIKey of 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FTQZMFBDEDGFTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-17(2)27(14-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23-25-26-24(30)28(23)15-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 418.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40601156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).