1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

C24H20BrClN4OS — CID 4752027

IUPAC1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
SMILESCc1ccccc1-n1c(CNc2ccc(Cl)cc2)nn(CC(=O)c2ccc(Br)cc2)c1=S
InChIInChI=1S/C24H20BrClN4OS/c1-16-4-2-3-5-21(16)30-23(14-27-20-12-10-19(26)11-13-20)28-29(24(30)32)15-22(31)17-6-8-18(25)9-7-17/h2-13,27H,14-15H2,1H3
InChIKeyJQDCGUXKQREIFM-UHFFFAOYSA-N
MW527.88 g/mol
LogP6.62
Rot. Bonds7

About 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone

1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (PubChem CID 4752027) has the molecular formula C24H20BrClN4OS and a molecular weight of 527.88 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
PubChem CID4752027
Molecular FormulaC24H20BrClN4OS
Molecular Weight527.88 g/mol
Exact Mass526.02
IUPAC Name1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
SMILESCc1ccccc1-n1c(CNc2ccc(Cl)cc2)nn(CC(=O)c2ccc(Br)cc2)c1=S
InChIInChI=1S/C24H20BrClN4OS/c1-16-4-2-3-5-21(16)30-23(14-27-20-12-10-19(26)11-13-20)28-29(24(30)32)15-22(31)17-6-8-18(25)9-7-17/h2-13,27H,14-15H2,1H3
InChIKeyJQDCGUXKQREIFM-UHFFFAOYSA-N
XLogP6.62
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 56.62
H-Bond Donors ≤ 51
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 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (CID 4752027) is 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is Cc1ccccc1-n1c(CNc2ccc(Cl)cc2)nn(CC(=O)c2ccc(Br)cc2)c1=S.
What is the InChIKey of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The InChIKey is JQDCGUXKQREIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4OS/c1-16-4-2-3-5-21(16)30-23(14-27-20-12-10-19(26)11-13-20)28-29(24(30)32)15-22(31)17-6-8-18(25)9-7-17/h2-13,27H,14-15H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone has a molecular weight of 527.88 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4752027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).