4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione

C18H20N4O2S — CID 135616792

IUPAC4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1O
InChIInChI=1S/C18H20N4O2S/c1-4-11-8-14(16(24)10-15(11)23)17-19-20-18(25)22(17)13-7-5-6-12(9-13)21(2)3/h5-10,23-24H,4H2,1-3H3,(H,20,25)
InChIKeyMJSUVLOKHVDLMI-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.64
Rot. Bonds4

About 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135616792) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135616792
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1O
InChIInChI=1S/C18H20N4O2S/c1-4-11-8-14(16(24)10-15(11)23)17-19-20-18(25)22(17)13-7-5-6-12(9-13)21(2)3/h5-10,23-24H,4H2,1-3H3,(H,20,25)
InChIKeyMJSUVLOKHVDLMI-UHFFFAOYSA-N
XLogP3.64
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

BX-2819
CID 135566474
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(2,4-dihydroxyphenyl)-4-(1-naphthyl)-1H-1,2,4-triazole-5-thione
CID 2193178
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
ethyl N-[[4-[3-(2,4-dihydroxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
CID 136088931
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238
N-[3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyheptanediamide
CID 168270730

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135616792) is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1O.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MJSUVLOKHVDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-11-8-14(16(24)10-15(11)23)17-19-20-18(25)22(17)13-7-5-6-12(9-13)21(2)3/h5-10,23-24H,4H2,1-3H3,(H,20,25).
What are the key properties of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 356.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).