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

C18H19N5O2S — CID 143589065

IUPAC4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1N=O
InChIInChI=1S/C18H19N5O2S/c1-4-11-8-14(16(24)10-15(11)21-25)17-19-20-18(26)23(17)13-7-5-6-12(9-13)22(2)3/h5-10,24H,4H2,1-3H3,(H,20,26)
InChIKeyQFWSOSYKQROJJW-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.33
Rot. Bonds5

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

4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143589065) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143589065
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1N=O
InChIInChI=1S/C18H19N5O2S/c1-4-11-8-14(16(24)10-15(11)21-25)17-19-20-18(26)23(17)13-7-5-6-12(9-13)22(2)3/h5-10,24H,4H2,1-3H3,(H,20,26)
InChIKeyQFWSOSYKQROJJW-UHFFFAOYSA-N
XLogP4.33
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231
4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143661418
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
CID 135869633
3-(2-hydroxy-4-nitrosophenyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143232610
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
CID 173095749
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-(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-[4-ethyl-3-[2-hydroxyethyl(methyl)amino]phenyl]-1H-1,2,4-triazole-5-thione
CID 136633279

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione (CID 143589065) is 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc(N(C)C)c2)c(O)cc1N=O.
What is the InChIKey of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QFWSOSYKQROJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-4-11-8-14(16(24)10-15(11)21-25)17-19-20-18(26)23(17)13-7-5-6-12(9-13)22(2)3/h5-10,24H,4H2,1-3H3,(H,20,26).
What are the key properties of 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione?
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 369.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).