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

C32H29ClFN5OS — CID 5200946

IUPAC1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C32H29ClFN5OS/c1-22-12-15-26(33)19-29(22)39-30(37-38-32(39)41-21-25-13-16-27(34)17-14-25)28(18-23-8-4-2-5-9-23)36-31(40)35-20-24-10-6-3-7-11-24/h2-17,19,28H,18,20-21H2,1H3,(H2,35,36,40)
InChIKeyOCJONKGZQXVDJW-UHFFFAOYSA-N
MW586.14 g/mol
LogP7.44
Rot. Bonds10

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

1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 5200946) has the molecular formula C32H29ClFN5OS and a molecular weight of 586.14 g/mol. Its IUPAC name is 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
PubChem CID5200946
Molecular FormulaC32H29ClFN5OS
Molecular Weight586.14 g/mol
Exact Mass585.18
IUPAC Name1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C32H29ClFN5OS/c1-22-12-15-26(33)19-29(22)39-30(37-38-32(39)41-21-25-13-16-27(34)17-14-25)28(18-23-8-4-2-5-9-23)36-31(40)35-20-24-10-6-3-7-11-24/h2-17,19,28H,18,20-21H2,1H3,(H2,35,36,40)
InChIKeyOCJONKGZQXVDJW-UHFFFAOYSA-N
XLogP7.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 42746747
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
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 3993598
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
CID 42746748
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 3964963
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-tert-butyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3273537
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 42746155
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 42750959
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 42746767
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The IUPAC name of 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 5200946) is 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is Cc1ccc(Cl)cc1-n1c(SCc2ccc(F)cc2)nnc1C(Cc1ccccc1)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The InChIKey is OCJONKGZQXVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5OS/c1-22-12-15-26(33)19-29(22)39-30(37-38-32(39)41-21-25-13-16-27(34)17-14-25)28(18-23-8-4-2-5-9-23)36-31(40)35-20-24-10-6-3-7-11-24/h2-17,19,28H,18,20-21H2,1H3,(H2,35,36,40).
What are the key properties of 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 586.14 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 5200946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).