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

C31H27Cl2N5OS — CID 3939161

IUPAC1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H27Cl2N5OS/c32-25-16-17-28(26(33)19-25)38-29(36-37-31(38)40-21-24-14-8-3-9-15-24)27(18-22-10-4-1-5-11-22)35-30(39)34-20-23-12-6-2-7-13-23/h1-17,19,27H,18,20-21H2,(H2,34,35,39)
InChIKeyQVIRNMMQBRUDFI-UHFFFAOYSA-N
MW588.56 g/mol
LogP7.65
Rot. Bonds10

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

1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 3939161) has the molecular formula C31H27Cl2N5OS and a molecular weight of 588.56 g/mol. Its IUPAC name is 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
PubChem CID3939161
Molecular FormulaC31H27Cl2N5OS
Molecular Weight588.56 g/mol
Exact Mass587.13
IUPAC Name1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESO=C(NCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H27Cl2N5OS/c32-25-16-17-28(26(33)19-25)38-29(36-37-31(38)40-21-24-14-8-3-9-15-24)27(18-22-10-4-1-5-11-22)35-30(39)34-20-23-12-6-2-7-13-23/h1-17,19,27H,18,20-21H2,(H2,34,35,39)
InChIKeyQVIRNMMQBRUDFI-UHFFFAOYSA-N
XLogP7.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
CID 42747040
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 5200946
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
CID 42746726
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
CID 5227992
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
CID 4274572
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
CID 3968057
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 4668939
1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 5116392
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The IUPAC name of 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 3939161) is 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is O=C(NCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The InChIKey is QVIRNMMQBRUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5OS/c32-25-16-17-28(26(33)19-25)38-29(36-37-31(38)40-21-24-14-8-3-9-15-24)27(18-22-10-4-1-5-11-22)35-30(39)34-20-23-12-6-2-7-13-23/h1-17,19,27H,18,20-21H2,(H2,34,35,39).
What are the key properties of 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 588.56 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 3939161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).