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

C24H21Cl2N5OS — CID 42659238

IUPAC1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
SMILESCc1ccc(-n2c(CNC(=O)Nc3cccc(Cl)c3Cl)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2N5OS/c1-16-10-12-18(13-11-16)31-21(29-30-24(31)33-15-17-6-3-2-4-7-17)14-27-23(32)28-20-9-5-8-19(25)22(20)26/h2-13H,14-15H2,1H3,(H2,27,28,32)
InChIKeyLZWPSJHUSJWXMS-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.50
Rot. Bonds7

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

1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea (PubChem CID 42659238) has the molecular formula C24H21Cl2N5OS and a molecular weight of 498.44 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
PubChem CID42659238
Molecular FormulaC24H21Cl2N5OS
Molecular Weight498.44 g/mol
Exact Mass497.08
IUPAC Name1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
SMILESCc1ccc(-n2c(CNC(=O)Nc3cccc(Cl)c3Cl)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H21Cl2N5OS/c1-16-10-12-18(13-11-16)31-21(29-30-24(31)33-15-17-6-3-2-4-7-17)14-27-23(32)28-20-9-5-8-19(25)22(20)26/h2-13H,14-15H2,1H3,(H2,27,28,32)
InChIKeyLZWPSJHUSJWXMS-UHFFFAOYSA-N
XLogP6.50
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-bromophenyl)urea
CID 42750480
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 126107151
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
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-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065926
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chlorophenyl)urea
CID 42746887
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea (CID 42659238) is 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea is Cc1ccc(-n2c(CNC(=O)Nc3cccc(Cl)c3Cl)nnc2SCc2ccccc2)cc1.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is LZWPSJHUSJWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5OS/c1-16-10-12-18(13-11-16)31-21(29-30-24(31)33-15-17-6-3-2-4-7-17)14-27-23(32)28-20-9-5-8-19(25)22(20)26/h2-13H,14-15H2,1H3,(H2,27,28,32).
What are the key properties of 1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea?
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 498.44 g/mol, XLogP of 6.50, 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-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 42659238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).