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

C21H28ClN4O3S+ — CID 160588914

IUPAC[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
SMILESCC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC.Cl
InChIInChI=1S/C21H26N4O3S.ClH/c1-6-24(4)16-9-13(7-8-19(16)28-5)25-20(22-23-21(25)29)15-10-14(12(2)3)17(26)11-18(15)27;/h7-12,26-27H,6H2,1-5H3,(H,23,29);1H/p+1
InChIKeyVCRPNAJLKFRLKJ-UHFFFAOYSA-O
MW452.00 g/mol
LogP3.73
Rot. Bonds6

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

[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride (PubChem CID 160588914) has the molecular formula C21H28ClN4O3S+ and a molecular weight of 452.00 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-methoxyphenyl]-ethyl-methylazanium;hydrochloride.

Molecular Properties

Compound Name[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
PubChem CID160588914
Molecular FormulaC21H28ClN4O3S+
Molecular Weight452.00 g/mol
Exact Mass451.16
IUPAC Name[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
SMILESCC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC.Cl
InChIInChI=1S/C21H26N4O3S.ClH/c1-6-24(4)16-9-13(7-8-19(16)28-5)25-20(22-23-21(25)29)15-10-14(12(2)3)17(26)11-18(15)27;/h7-12,26-27H,6H2,1-5H3,(H,23,29);1H/p+1
InChIKeyVCRPNAJLKFRLKJ-UHFFFAOYSA-O
XLogP3.73
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[ethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
CID 136503229
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
CID 136633279
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143589154
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923867
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135616800
4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 87761601
4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143661418
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923962
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
CID 162156772

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-methoxyphenyl]-ethyl-methylazanium;hydrochloride?
The IUPAC name of [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) is [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride.
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-methoxyphenyl]-ethyl-methylazanium;hydrochloride?
The canonical SMILES for [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride is CC[NH+](C)c1cc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC.Cl.
What is the InChIKey of [5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride?
The InChIKey is VCRPNAJLKFRLKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3S.ClH/c1-6-24(4)16-9-13(7-8-19(16)28-5)25-20(22-23-21(25)29)15-10-14(12(2)3)17(26)11-18(15)27;/h7-12,26-27H,6H2,1-5H3,(H,23,29);1H/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-methoxyphenyl]-ethyl-methylazanium;hydrochloride?
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride has a molecular weight of 452.00 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 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-methoxyphenyl]-ethyl-methylazanium;hydrochloride is sourced from PubChem (CID 160588914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).