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

C20H23N3O3S — CID 135923962

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCc1ccc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1
InChIInChI=1S/C20H23N3O3S/c1-12(2)15-8-16(18(25)9-17(15)24)19-21-22-20(27)23(19)10-13-4-6-14(7-5-13)11-26-3/h4-9,12,24-25H,10-11H2,1-3H3,(H,22,27)
InChIKeyUCWJGMVPJNXPME-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.34
Rot. Bonds6

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923962) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135923962
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCc1ccc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1
InChIInChI=1S/C20H23N3O3S/c1-12(2)15-8-16(18(25)9-17(15)24)19-21-22-20(27)23(19)10-13-4-6-14(7-5-13)11-26-3/h4-9,12,24-25H,10-11H2,1-3H3,(H,22,27)
InChIKeyUCWJGMVPJNXPME-UHFFFAOYSA-N
XLogP4.34
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.34
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-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 135923962) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is COCc1ccc(Cn2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UCWJGMVPJNXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12(2)15-8-16(18(25)9-17(15)24)19-21-22-20(27)23(19)10-13-4-6-14(7-5-13)11-26-3/h4-9,12,24-25H,10-11H2,1-3H3,(H,22,27).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).