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

C20H23N3O4S — CID 135923867

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc(OC)c1
InChIInChI=1S/C20H23N3O4S/c1-11(2)15-8-16(18(25)9-17(15)24)19-21-22-20(28)23(19)10-12-5-13(26-3)7-14(6-12)27-4/h5-9,11,24-25H,10H2,1-4H3,(H,22,28)
InChIKeyAXVXMYXMPOSRFZ-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.21
Rot. Bonds6

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923867) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135923867
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc(OC)c1
InChIInChI=1S/C20H23N3O4S/c1-11(2)15-8-16(18(25)9-17(15)24)19-21-22-20(28)23(19)10-12-5-13(26-3)7-14(6-12)27-4/h5-9,11,24-25H,10H2,1-4H3,(H,22,28)
InChIKeyAXVXMYXMPOSRFZ-UHFFFAOYSA-N
XLogP4.21
TPSA92.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 143589688
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 140521375
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
CID 160588914
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one
CID 136606528
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium
CID 143668799
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
CID 135869633
4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 87761601
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 135923867) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1cc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc(OC)c1.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AXVXMYXMPOSRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-11(2)15-8-16(18(25)9-17(15)24)19-21-22-20(28)23(19)10-12-5-13(26-3)7-14(6-12)27-4/h5-9,11,24-25H,10H2,1-4H3,(H,22,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).