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

C32H27F4N5OS — CID 42659351

IUPAC1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H27F4N5OS/c1-21-7-17-27(18-8-21)41-29(39-40-31(41)43-20-23-9-13-25(33)14-10-23)28(19-22-5-3-2-4-6-22)38-30(42)37-26-15-11-24(12-16-26)32(34,35)36/h2-18,28H,19-20H2,1H3,(H2,37,38,42)
InChIKeyLPJKVVDUAXBUKI-UHFFFAOYSA-N
MW605.66 g/mol
LogP8.13
Rot. Bonds9

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

1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42659351) has the molecular formula C32H27F4N5OS and a molecular weight of 605.66 g/mol. Its IUPAC name is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42659351
Molecular FormulaC32H27F4N5OS
Molecular Weight605.66 g/mol
Exact Mass605.19
IUPAC Name1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H27F4N5OS/c1-21-7-17-27(18-8-21)41-29(39-40-31(41)43-20-23-9-13-25(33)14-10-23)28(19-22-5-3-2-4-6-22)38-30(42)37-26-15-11-24(12-16-26)32(34,35)36/h2-18,28H,19-20H2,1H3,(H2,37,38,42)
InChIKeyLPJKVVDUAXBUKI-UHFFFAOYSA-N
XLogP8.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352
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-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
CID 98426007
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42659351) is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LPJKVVDUAXBUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5OS/c1-21-7-17-27(18-8-21)41-29(39-40-31(41)43-20-23-9-13-25(33)14-10-23)28(19-22-5-3-2-4-6-22)38-30(42)37-26-15-11-24(12-16-26)32(34,35)36/h2-18,28H,19-20H2,1H3,(H2,37,38,42).
What are the key properties of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 605.66 g/mol, XLogP of 8.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42659351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).