3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione

C22H27N5O2S — CID 143526946

IUPAC3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCCCC3)c2)c(N)cc1O
InChIInChI=1S/C22H27N5O2S/c1-3-14-11-16(17(23)13-19(14)28)21-24-25-22(30)27(21)15-7-8-20(29-2)18(12-15)26-9-5-4-6-10-26/h7-8,11-13,28H,3-6,9-10,23H2,1-2H3,(H,25,30)
InChIKeyPTDOCNAKCWUTMT-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.45
Rot. Bonds5

About 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione

3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143526946) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143526946
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCCCC3)c2)c(N)cc1O
InChIInChI=1S/C22H27N5O2S/c1-3-14-11-16(17(23)13-19(14)28)21-24-25-22(30)27(21)15-7-8-20(29-2)18(12-15)26-9-5-4-6-10-26/h7-8,11-13,28H,3-6,9-10,23H2,1-2H3,(H,25,30)
InChIKeyPTDOCNAKCWUTMT-UHFFFAOYSA-N
XLogP4.45
TPSA92.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 143526946) is 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCCCC3)c2)c(N)cc1O.
What is the InChIKey of 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PTDOCNAKCWUTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-14-11-16(17(23)13-19(14)28)21-24-25-22(30)27(21)15-7-8-20(29-2)18(12-15)26-9-5-4-6-10-26/h7-8,11-13,28H,3-6,9-10,23H2,1-2H3,(H,25,30).
What are the key properties of 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 425.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143526946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).