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

C21H27N3O2S — CID 143589688

IUPACethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC.COc1ccc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O2S.C2H6/c1-12(2)14-6-9-17(23)16(10-14)18-20-21-19(25)22(18)11-13-4-7-15(24-3)8-5-13;1-2/h4-10,12,23H,11H2,1-3H3,(H,21,25);1-2H3
InChIKeyUIHYMPVOBIPDEY-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.52
Rot. Bonds5

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

ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 143589688) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Nameethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID143589688
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Nameethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC.COc1ccc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O2S.C2H6/c1-12(2)14-6-9-17(23)16(10-14)18-20-21-19(25)22(18)11-13-4-7-15(24-3)8-5-13;1-2/h4-10,12,23H,11H2,1-3H3,(H,21,25);1-2H3
InChIKeyUIHYMPVOBIPDEY-UHFFFAOYSA-N
XLogP5.52
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 140521375
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923867
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-(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-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 140521358
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione
CID 140521386
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 176552195
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 170590416

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 143589688) is ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC.COc1ccc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=S)cc1.
What is the InChIKey of ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UIHYMPVOBIPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C2H6/c1-12(2)14-6-9-17(23)16(10-14)18-20-21-19(25)22(18)11-13-4-7-15(24-3)8-5-13;1-2/h4-10,12,23H,11H2,1-3H3,(H,21,25);1-2H3.
What are the key properties of ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).