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

C32H29ClFN5OS — CID 42659352

IUPAC1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C32H29ClFN5OS/c1-21-8-16-27(17-9-21)39-30(37-38-32(39)41-20-24-11-13-25(34)14-12-24)29(18-23-6-4-3-5-7-23)36-31(40)35-26-15-10-22(2)28(33)19-26/h3-17,19,29H,18,20H2,1-2H3,(H2,35,36,40)
InChIKeyLZYSRSYHFWMTBP-UHFFFAOYSA-N
MW586.14 g/mol
LogP8.07
Rot. Bonds9

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

1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 42659352) has the molecular formula C32H29ClFN5OS and a molecular weight of 586.14 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
PubChem CID42659352
Molecular FormulaC32H29ClFN5OS
Molecular Weight586.14 g/mol
Exact Mass585.18
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C32H29ClFN5OS/c1-21-8-16-27(17-9-21)39-30(37-38-32(39)41-20-24-11-13-25(34)14-12-24)29(18-23-6-4-3-5-7-23)36-31(40)35-26-15-10-22(2)28(33)19-26/h3-17,19,29H,18,20H2,1-2H3,(H2,35,36,40)
InChIKeyLZYSRSYHFWMTBP-UHFFFAOYSA-N
XLogP8.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 58.07
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-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]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
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-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-fluorophenyl)urea
CID 3531073
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
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
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-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 4004931

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The IUPAC name of 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) is 1-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(Cc2ccccc2)NC(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The InChIKey is LZYSRSYHFWMTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5OS/c1-21-8-16-27(17-9-21)39-30(37-38-32(39)41-20-24-11-13-25(34)14-12-24)29(18-23-6-4-3-5-7-23)36-31(40)35-26-15-10-22(2)28(33)19-26/h3-17,19,29H,18,20H2,1-2H3,(H2,35,36,40).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 586.14 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 42659352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).