2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

C20H23BrN4OS — CID 2476843

IUPAC2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCc1cc(C)cc(-n2c(SCCNCCO)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C20H23BrN4OS/c1-14-11-15(2)13-18(12-14)25-19(16-3-5-17(21)6-4-16)23-24-20(25)27-10-8-22-7-9-26/h3-6,11-13,22,26H,7-10H2,1-2H3
InChIKeyRUJYTRPPDCEOML-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol

2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (PubChem CID 2476843) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
PubChem CID2476843
Molecular FormulaC20H23BrN4OS
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC Name2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
SMILESCc1cc(C)cc(-n2c(SCCNCCO)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C20H23BrN4OS/c1-14-11-15(2)13-18(12-14)25-19(16-3-5-17(21)6-4-16)23-24-20(25)27-10-8-22-7-9-26/h3-6,11-13,22,26H,7-10H2,1-2H3
InChIKeyRUJYTRPPDCEOML-UHFFFAOYSA-N
XLogP3.99
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2476842
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2468638
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2360523
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
N-(4-acetamidophenyl)-2-[[4-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395797
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
N-(4-bromo-2-chlorophenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126095496
3-(4-bromophenyl)-5-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 4530857
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The IUPAC name of 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol (CID 2476843) is 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is Cc1cc(C)cc(-n2c(SCCNCCO)nnc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
The InChIKey is RUJYTRPPDCEOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4OS/c1-14-11-15(2)13-18(12-14)25-19(16-3-5-17(21)6-4-16)23-24-20(25)27-10-8-22-7-9-26/h3-6,11-13,22,26H,7-10H2,1-2H3.
What are the key properties of 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol?
2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol has a molecular weight of 447.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol is sourced from PubChem (CID 2476843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).