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

C23H19Cl2N5OS — CID 3975817

IUPAC1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1ccccc1
InChIInChI=1S/C23H19Cl2N5OS/c24-17-11-12-19(25)20(13-17)30-21(14-26-22(31)27-18-9-5-2-6-10-18)28-29-23(30)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H2,26,27,31)
InChIKeyMBJGPLUPAIJMHK-UHFFFAOYSA-N
MW484.41 g/mol
LogP6.19
Rot. Bonds7

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

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea (PubChem CID 3975817) has the molecular formula C23H19Cl2N5OS and a molecular weight of 484.41 g/mol. Its IUPAC name is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
PubChem CID3975817
Molecular FormulaC23H19Cl2N5OS
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Name1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
SMILESO=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1ccccc1
InChIInChI=1S/C23H19Cl2N5OS/c24-17-11-12-19(25)20(13-17)30-21(14-26-22(31)27-18-9-5-2-6-10-18)28-29-23(30)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H2,26,27,31)
InChIKeyMBJGPLUPAIJMHK-UHFFFAOYSA-N
XLogP6.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 42750501
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 1065956
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
CID 42659372

Frequently Asked Questions

What is the IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea (CID 3975817) is 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea is O=C(NCc1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
The InChIKey is MBJGPLUPAIJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5OS/c24-17-11-12-19(25)20(13-17)30-21(14-26-22(31)27-18-9-5-2-6-10-18)28-29-23(30)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H2,26,27,31).
What are the key properties of 1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea?
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea has a molecular weight of 484.41 g/mol, XLogP of 6.19, 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-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 3975817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).