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

C20H24N4O2S — CID 143661418

IUPAC4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(N(C)C)c(OC)c2)c(O)cc1C
InChIInChI=1S/C20H24N4O2S/c1-6-13-10-15(17(25)9-12(13)2)19-21-22-20(27)24(19)14-7-8-16(23(3)4)18(11-14)26-5/h7-11,25H,6H2,1-5H3,(H,22,27)
InChIKeyZQKOTSACRMBCQC-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.25
Rot. Bonds5

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

4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143661418) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143661418
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(N(C)C)c(OC)c2)c(O)cc1C
InChIInChI=1S/C20H24N4O2S/c1-6-13-10-15(17(25)9-12(13)2)19-21-22-20(27)24(19)14-7-8-16(23(3)4)18(11-14)26-5/h7-11,25H,6H2,1-5H3,(H,22,27)
InChIKeyZQKOTSACRMBCQC-UHFFFAOYSA-N
XLogP4.25
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 143661418) is 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(N(C)C)c(OC)c2)c(O)cc1C.
What is the InChIKey of 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZQKOTSACRMBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-6-13-10-15(17(25)9-12(13)2)19-21-22-20(27)24(19)14-7-8-16(23(3)4)18(11-14)26-5/h7-11,25H,6H2,1-5H3,(H,22,27).
What are the key properties of 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 384.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143661418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).