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

C23H18BrClN4OS — CID 4752256

IUPAC1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN4OS/c24-17-11-9-16(10-12-17)21(30)15-28-23(31)29(20-7-2-1-3-8-20)22(27-28)14-26-19-6-4-5-18(25)13-19/h1-13,26H,14-15H2
InChIKeyPUDHSXBTYRWCNQ-UHFFFAOYSA-N
MW513.85 g/mol
LogP6.31
Rot. Bonds7

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

1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (PubChem CID 4752256) has the molecular formula C23H18BrClN4OS and a molecular weight of 513.85 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
PubChem CID4752256
Molecular FormulaC23H18BrClN4OS
Molecular Weight513.85 g/mol
Exact Mass512.01
IUPAC Name1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrClN4OS/c24-17-11-9-16(10-12-17)21(30)15-28-23(31)29(20-7-2-1-3-8-20)22(27-28)14-26-19-6-4-5-18(25)13-19/h1-13,26H,14-15H2
InChIKeyPUDHSXBTYRWCNQ-UHFFFAOYSA-N
XLogP6.31
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[3-[(4-fluoroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4751362
1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4752027
2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 4752705
2-[3-[(4-chloroanilino)methyl]-4-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4752512
2-[3-[(4-bromophenoxy)methyl]-4-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 4751423
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4752274
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4752272
N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-3-chloroaniline
CID 65348129
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048
2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
CID 4751038
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone (CID 4752256) is 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is O=C(Cn1nc(CNc2cccc(Cl)c2)n(-c2ccccc2)c1=S)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
The InChIKey is PUDHSXBTYRWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN4OS/c24-17-11-9-16(10-12-17)21(30)15-28-23(31)29(20-7-2-1-3-8-20)22(27-28)14-26-19-6-4-5-18(25)13-19/h1-13,26H,14-15H2.
What are the key properties of 1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[3-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone has a molecular weight of 513.85 g/mol, XLogP of 6.31, 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-[(3-chloroanilino)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4752256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).