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

C17H19N5O2S — CID 136603572

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(NNC)cc2)c(O)cc1O
InChIInChI=1S/C17H19N5O2S/c1-3-10-8-13(15(24)9-14(10)23)16-20-21-17(25)22(16)12-6-4-11(5-7-12)19-18-2/h4-9,18-19,23-24H,3H2,1-2H3,(H,21,25)
InChIKeyAPXWZLCUTFEIHP-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.12
Rot. Bonds5

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

3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 136603572) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID136603572
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(NNC)cc2)c(O)cc1O
InChIInChI=1S/C17H19N5O2S/c1-3-10-8-13(15(24)9-14(10)23)16-20-21-17(25)22(16)12-6-4-11(5-7-12)19-18-2/h4-9,18-19,23-24H,3H2,1-2H3,(H,21,25)
InChIKeyAPXWZLCUTFEIHP-UHFFFAOYSA-N
XLogP3.12
TPSA98.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143589154
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-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135616800
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143289776
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
CID 135869633
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143232501

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 136603572) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(NNC)cc2)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is APXWZLCUTFEIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-10-8-13(15(24)9-14(10)23)16-20-21-17(25)22(16)12-6-4-11(5-7-12)19-18-2/h4-9,18-19,23-24H,3H2,1-2H3,(H,21,25).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 357.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136603572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).