1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea

C31H26Cl2FN5OS — CID 4555168

IUPAC1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H26Cl2FN5OS/c1-20-7-14-25(15-8-20)35-30(40)36-27(17-21-5-3-2-4-6-21)29-37-38-31(41-19-22-9-12-24(34)13-10-22)39(29)28-16-11-23(32)18-26(28)33/h2-16,18,27H,17,19H2,1H3,(H2,35,36,40)
InChIKeyXNIQUSQPHVJREA-UHFFFAOYSA-N
MW606.55 g/mol
LogP8.42
Rot. Bonds9

About 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea

1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea (PubChem CID 4555168) has the molecular formula C31H26Cl2FN5OS and a molecular weight of 606.55 g/mol. Its IUPAC name is 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
PubChem CID4555168
Molecular FormulaC31H26Cl2FN5OS
Molecular Weight606.55 g/mol
Exact Mass605.12
IUPAC Name1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H26Cl2FN5OS/c1-20-7-14-25(15-8-20)35-30(40)36-27(17-21-5-3-2-4-6-21)29-37-38-31(41-19-22-9-12-24(34)13-10-22)39(29)28-16-11-23(32)18-26(28)33/h2-16,18,27H,17,19H2,1H3,(H2,35,36,40)
InChIKeyXNIQUSQPHVJREA-UHFFFAOYSA-N
XLogP8.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
CID 5227992
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
CID 3531073
1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
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]nonanamide
CID 3302431
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 4668939
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea (CID 4555168) is 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea?
The InChIKey is XNIQUSQPHVJREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2FN5OS/c1-20-7-14-25(15-8-20)35-30(40)36-27(17-21-5-3-2-4-6-21)29-37-38-31(41-19-22-9-12-24(34)13-10-22)39(29)28-16-11-23(32)18-26(28)33/h2-16,18,27H,17,19H2,1H3,(H2,35,36,40).
What are the key properties of 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea?
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea has a molecular weight of 606.55 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4555168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).