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

C24H20Cl2FN5OS — CID 5009046

IUPAC1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H20Cl2FN5OS/c1-15-4-2-3-5-20(15)29-23(33)28-13-22-30-31-24(34-14-16-6-9-18(27)10-7-16)32(22)21-12-17(25)8-11-19(21)26/h2-12H,13-14H2,1H3,(H2,28,29,33)
InChIKeyIWRLFTDYMHDQOZ-UHFFFAOYSA-N
MW516.43 g/mol
LogP6.64
Rot. Bonds7

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

1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea (PubChem CID 5009046) has the molecular formula C24H20Cl2FN5OS and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
PubChem CID5009046
Molecular FormulaC24H20Cl2FN5OS
Molecular Weight516.43 g/mol
Exact Mass515.07
IUPAC Name1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H20Cl2FN5OS/c1-15-4-2-3-5-20(15)29-23(33)28-13-22-30-31-24(34-14-16-6-9-18(27)10-7-16)32(22)21-12-17(25)8-11-19(21)26/h2-12H,13-14H2,1H3,(H2,28,29,33)
InChIKeyIWRLFTDYMHDQOZ-UHFFFAOYSA-N
XLogP6.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.64
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-(2,4-dimethylphenyl)urea
CID 4001343
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-(2,6-dimethylphenyl)urea
CID 42746934
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-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3637598
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
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-phenylurea
CID 3975817
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 3549691
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-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea (CID 5009046) is 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea?
The InChIKey is IWRLFTDYMHDQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN5OS/c1-15-4-2-3-5-20(15)29-23(33)28-13-22-30-31-24(34-14-16-6-9-18(27)10-7-16)32(22)21-12-17(25)8-11-19(21)26/h2-12H,13-14H2,1H3,(H2,28,29,33).
What are the key properties of 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea?
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea has a molecular weight of 516.43 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5009046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).