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

C35H37Cl2N5OS — CID 4565881

IUPAC1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C35H37Cl2N5OS/c1-22-6-5-9-24(12-22)21-44-34-41-40-32(42(34)31-11-10-28(36)17-29(31)37)30(16-23-7-3-2-4-8-23)38-33(43)39-35-18-25-13-26(19-35)15-27(14-25)20-35/h2-12,17,25-27,30H,13-16,18-21H2,1H3,(H2,38,39,43)
InChIKeyQFDIXZZVQFPJQR-UHFFFAOYSA-N
MW646.69 g/mol
LogP8.73
Rot. Bonds9

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

1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 4565881) has the molecular formula C35H37Cl2N5OS and a molecular weight of 646.69 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
PubChem CID4565881
Molecular FormulaC35H37Cl2N5OS
Molecular Weight646.69 g/mol
Exact Mass645.21
IUPAC Name1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
SMILESCc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C35H37Cl2N5OS/c1-22-6-5-9-24(12-22)21-44-34-41-40-32(42(34)31-11-10-28(36)17-29(31)37)30(16-23-7-3-2-4-8-23)38-33(43)39-35-18-25-13-26(19-35)15-27(14-25)20-35/h2-12,17,25-27,30H,13-16,18-21H2,1H3,(H2,38,39,43)
InChIKeyQFDIXZZVQFPJQR-UHFFFAOYSA-N
XLogP8.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 5116392
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2,4-dimethylphenyl)urea
CID 5227992
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
CID 42747040
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-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octane-1-sulfonamide
CID 4570571
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 4565881) is 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)NC34CC5CC(CC(C5)C3)C4)n2-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
The InChIKey is QFDIXZZVQFPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5OS/c1-22-6-5-9-24(12-22)21-44-34-41-40-32(42(34)31-11-10-28(36)17-29(31)37)30(16-23-7-3-2-4-8-23)38-33(43)39-35-18-25-13-26(19-35)15-27(14-25)20-35/h2-12,17,25-27,30H,13-16,18-21H2,1H3,(H2,38,39,43).
What are the key properties of 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea?
1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 646.69 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 4565881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).