4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

C22H18BrClN4S — CID 3133324

IUPAC4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESClc1ccc(CSc2nnc(CNc3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrClN4S/c23-17-8-12-19(13-9-17)25-14-21-26-27-22(28(21)20-4-2-1-3-5-20)29-15-16-6-10-18(24)11-7-16/h1-13,25H,14-15H2
InChIKeyDCNVKNSERBYHIG-UHFFFAOYSA-N
MW485.84 g/mol
LogP6.59
Rot. Bonds7

About 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 3133324) has the molecular formula C22H18BrClN4S and a molecular weight of 485.84 g/mol. Its IUPAC name is 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID3133324
Molecular FormulaC22H18BrClN4S
Molecular Weight485.84 g/mol
Exact Mass484.01
IUPAC Name4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
SMILESClc1ccc(CSc2nnc(CNc3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrClN4S/c23-17-8-12-19(13-9-17)25-14-21-26-27-22(28(21)20-4-2-1-3-5-20)29-15-16-6-10-18(24)11-7-16/h1-13,25H,14-15H2
InChIKeyDCNVKNSERBYHIG-UHFFFAOYSA-N
XLogP6.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[(3-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
CID 17386433
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3133323
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6018942
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
3-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 17047794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (CID 3133324) is 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is Clc1ccc(CSc2nnc(CNc3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is DCNVKNSERBYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4S/c23-17-8-12-19(13-9-17)25-14-21-26-27-22(28(21)20-4-2-1-3-5-20)29-15-16-6-10-18(24)11-7-16/h1-13,25H,14-15H2.
What are the key properties of 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 485.84 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 3133324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).