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

C33H32FN5O3S — CID 3337716

IUPAC1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C33H32FN5O3S/c1-22-9-15-26(16-10-22)39-31(37-38-33(39)43-21-24-11-13-25(34)14-12-24)29(19-23-7-5-4-6-8-23)36-32(40)35-28-18-17-27(41-2)20-30(28)42-3/h4-18,20,29H,19,21H2,1-3H3,(H2,35,36,40)
InChIKeyVROYMYNARRJYFI-UHFFFAOYSA-N
MW597.72 g/mol
LogP7.13
Rot. Bonds11

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

1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 3337716) has the molecular formula C33H32FN5O3S and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
PubChem CID3337716
Molecular FormulaC33H32FN5O3S
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCOc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C33H32FN5O3S/c1-22-9-15-26(16-10-22)39-31(37-38-33(39)43-21-24-11-13-25(34)14-12-24)29(19-23-7-5-4-6-8-23)36-32(40)35-28-18-17-27(41-2)20-30(28)42-3/h4-18,20,29H,19,21H2,1-3H3,(H2,35,36,40)
InChIKeyVROYMYNARRJYFI-UHFFFAOYSA-N
XLogP7.13
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
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-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065926
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 3337716) is 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is COc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The InChIKey is VROYMYNARRJYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3S/c1-22-9-15-26(16-10-22)39-31(37-38-33(39)43-21-24-11-13-25(34)14-12-24)29(19-23-7-5-4-6-8-23)36-32(40)35-28-18-17-27(41-2)20-30(28)42-3/h4-18,20,29H,19,21H2,1-3H3,(H2,35,36,40).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 597.72 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 3337716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).