3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C21H25N3O4S — CID 140521375

IUPAC3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-12(2)14-6-7-16(25)15(10-14)20-22-23-21(29)24(20)11-13-8-17(26-3)19(28-5)18(9-13)27-4/h6-10,12,25H,11H2,1-5H3,(H,23,29)
InChIKeyAOLODGOVWYLKIG-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.51
Rot. Bonds7

About 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 140521375) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID140521375
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-12(2)14-6-7-16(25)15(10-14)20-22-23-21(29)24(20)11-13-8-17(26-3)19(28-5)18(9-13)27-4/h6-10,12,25H,11H2,1-5H3,(H,23,29)
InChIKeyAOLODGOVWYLKIG-UHFFFAOYSA-N
XLogP4.51
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 143589688
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923867
4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 140521358
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923962
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923886
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923874
3-(3-bromo-4-methoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390834
4-amino-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 44513650
2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
CID 99812483
4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 35399696
3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 140521375) is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc(OC)c1OC.
What is the InChIKey of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AOLODGOVWYLKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12(2)14-6-7-16(25)15(10-14)20-22-23-21(29)24(20)11-13-8-17(26-3)19(28-5)18(9-13)27-4/h6-10,12,25H,11H2,1-5H3,(H,23,29).
What are the key properties of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 415.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 140521375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).