3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione

C21H23N3OS — CID 137155846

IUPAC3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC=Cc1c(C)cccc1-n1c(-c2cc(CC)c(O)cc2C)n[nH]c1=S
InChIInChI=1S/C21H23N3OS/c1-5-8-16-13(3)9-7-10-18(16)24-20(22-23-21(24)26)17-12-15(6-2)19(25)11-14(17)4/h5,7-12,25H,6H2,1-4H3,(H,23,26)
InChIKeyPKOODIHNVDAPHR-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.51
Rot. Bonds4

About 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 137155846) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID137155846
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC=Cc1c(C)cccc1-n1c(-c2cc(CC)c(O)cc2C)n[nH]c1=S
InChIInChI=1S/C21H23N3OS/c1-5-8-16-13(3)9-7-10-18(16)24-20(22-23-21(24)26)17-12-15(6-2)19(25)11-14(17)4/h5,7-12,25H,6H2,1-4H3,(H,23,26)
InChIKeyPKOODIHNVDAPHR-UHFFFAOYSA-N
XLogP5.51
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
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-(7-methoxy-2-methyl-1-benzofuran-4-yl)-1H-1,2,4-triazole-5-thione
CID 135491749
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate
CID 137157455
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143589023
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-nitrosophenyl)-1H-1,2,4-triazole-5-thione
CID 143589065

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione (CID 137155846) is 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione is CC=Cc1c(C)cccc1-n1c(-c2cc(CC)c(O)cc2C)n[nH]c1=S.
What is the InChIKey of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKOODIHNVDAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-5-8-16-13(3)9-7-10-18(16)24-20(22-23-21(24)26)17-12-15(6-2)19(25)11-14(17)4/h5,7-12,25H,6H2,1-4H3,(H,23,26).
What are the key properties of 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 365.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 137155846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).