1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea

C24H22BrN5OS — CID 42750480

IUPAC1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
SMILESCc1ccc(-n2c(CNC(=O)Nc3cccc(Br)c3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-17-10-12-21(13-11-17)30-22(15-26-23(31)27-20-9-5-8-19(25)14-20)28-29-24(30)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H2,26,27,31)
InChIKeyYPLIAWCUSFXBAB-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.95
Rot. Bonds7

About 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea

1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea (PubChem CID 42750480) has the molecular formula C24H22BrN5OS and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
PubChem CID42750480
Molecular FormulaC24H22BrN5OS
Molecular Weight508.45 g/mol
Exact Mass507.07
IUPAC Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
SMILESCc1ccc(-n2c(CNC(=O)Nc3cccc(Br)c3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-17-10-12-21(13-11-17)30-22(15-26-23(31)27-20-9-5-8-19(25)14-20)28-29-24(30)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H2,26,27,31)
InChIKeyYPLIAWCUSFXBAB-UHFFFAOYSA-N
XLogP5.95
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
CID 3933903
ethyl 4-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]benzoate
CID 42659232
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
CID 42746887
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 4570566
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4692714

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea (CID 42750480) is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea is Cc1ccc(-n2c(CNC(=O)Nc3cccc(Br)c3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea?
The InChIKey is YPLIAWCUSFXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5OS/c1-17-10-12-21(13-11-17)30-22(15-26-23(31)27-20-9-5-8-19(25)14-20)28-29-24(30)32-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H2,26,27,31).
What are the key properties of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea?
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea has a molecular weight of 508.45 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 42750480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).