1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea

C25H22Cl2FN5OS — CID 42746934

IUPAC1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2FN5OS/c1-15-4-3-5-16(2)23(15)30-24(34)29-13-22-31-32-25(35-14-17-6-9-19(28)10-7-17)33(22)21-11-8-18(26)12-20(21)27/h3-12H,13-14H2,1-2H3,(H2,29,30,34)
InChIKeyJAOKJYXEPFSUCE-UHFFFAOYSA-N
MW530.46 g/mol
LogP6.94
Rot. Bonds7

About 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea

1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 42746934) has the molecular formula C25H22Cl2FN5OS and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
PubChem CID42746934
Molecular FormulaC25H22Cl2FN5OS
Molecular Weight530.46 g/mol
Exact Mass529.09
IUPAC Name1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2FN5OS/c1-15-4-3-5-16(2)23(15)30-24(34)29-13-22-31-32-25(35-14-17-6-9-19(28)10-7-17)33(22)21-11-8-18(26)12-20(21)27/h3-12H,13-14H2,1-2H3,(H2,29,30,34)
InChIKeyJAOKJYXEPFSUCE-UHFFFAOYSA-N
XLogP6.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746993
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 42746935
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370
1-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 4001343
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 5178265
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea (CID 42746934) is 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is JAOKJYXEPFSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN5OS/c1-15-4-3-5-16(2)23(15)30-24(34)29-13-22-31-32-25(35-14-17-6-9-19(28)10-7-17)33(22)21-11-8-18(26)12-20(21)27/h3-12H,13-14H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea?
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 530.46 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 42746934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).