[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium

C20H25N4O3S+ — CID 143668799

IUPAC[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium
SMILESCC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1O
InChIInChI=1S/C20H24N4O3S/c1-5-23(4)15-8-12(6-7-16(15)25)24-19(21-22-20(24)28)14-9-13(11(2)3)17(26)10-18(14)27/h6-11,25-27H,5H2,1-4H3,(H,22,28)/p+1
InChIKeyKKHPVHJQGILQDV-UHFFFAOYSA-O
MW401.51 g/mol
LogP3.00
Rot. Bonds5

About [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium

[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium (PubChem CID 143668799) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium.

Molecular Properties

Compound Name[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium
PubChem CID143668799
Molecular FormulaC20H25N4O3S+
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium
SMILESCC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1O
InChIInChI=1S/C20H24N4O3S/c1-5-23(4)15-8-12(6-7-16(15)25)24-19(21-22-20(24)28)14-9-13(11(2)3)17(26)10-18(14)27/h6-11,25-27H,5H2,1-4H3,(H,22,28)/p+1
InChIKeyKKHPVHJQGILQDV-UHFFFAOYSA-O
XLogP3.00
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium?
The IUPAC name of [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium (CID 143668799) is [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium.
What is the SMILES notation for [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium?
The canonical SMILES for [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium is CC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1O.
What is the InChIKey of [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium?
The InChIKey is KKHPVHJQGILQDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O3S/c1-5-23(4)15-8-12(6-7-16(15)25)24-19(21-22-20(24)28)14-9-13(11(2)3)17(26)10-18(14)27/h6-11,25-27H,5H2,1-4H3,(H,22,28)/p+1.
What are the key properties of [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium?
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium has a molecular weight of 401.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-hydroxyphenyl]-ethyl-methylazanium is sourced from PubChem (CID 143668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).