5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione

C26H25BrN4OS — CID 23769180

IUPAC5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-n2c(-c3ccc(Br)cc3)nn(CN3CCCc4ccccc43)c2=S)cc1
InChIInChI=1S/C26H25BrN4OS/c1-2-32-23-15-13-22(14-16-23)31-25(20-9-11-21(27)12-10-20)28-30(26(31)33)18-29-17-5-7-19-6-3-4-8-24(19)29/h3-4,6,8-16H,2,5,7,17-18H2,1H3
InChIKeyZOUKMHWTXJCSFT-UHFFFAOYSA-N
MW521.48 g/mol
LogP6.64
Rot. Bonds6

About 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione

5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 23769180) has the molecular formula C26H25BrN4OS and a molecular weight of 521.48 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione
PubChem CID23769180
Molecular FormulaC26H25BrN4OS
Molecular Weight521.48 g/mol
Exact Mass520.09
IUPAC Name5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(-n2c(-c3ccc(Br)cc3)nn(CN3CCCc4ccccc43)c2=S)cc1
InChIInChI=1S/C26H25BrN4OS/c1-2-32-23-15-13-22(14-16-23)31-25(20-9-11-21(27)12-10-20)28-30(26(31)33)18-29-17-5-7-19-6-3-4-8-24(19)29/h3-4,6,8-16H,2,5,7,17-18H2,1H3
InChIKeyZOUKMHWTXJCSFT-UHFFFAOYSA-N
XLogP6.64
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione (CID 23769180) is 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione is CCOc1ccc(-n2c(-c3ccc(Br)cc3)nn(CN3CCCc4ccccc43)c2=S)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is ZOUKMHWTXJCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4OS/c1-2-32-23-15-13-22(14-16-23)31-25(20-9-11-21(27)12-10-20)28-30(26(31)33)18-29-17-5-7-19-6-3-4-8-24(19)29/h3-4,6,8-16H,2,5,7,17-18H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione?
5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 521.48 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 23769180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).