N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide

C32H27Cl2FN4O2S — CID 4668939

IUPACN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H27Cl2FN4O2S/c33-25-13-16-29(27(34)18-25)39-31(37-38-32(39)42-21-24-11-14-26(35)15-12-24)28(17-22-7-3-1-4-8-22)36-30(40)20-41-19-23-9-5-2-6-10-23/h1-16,18,28H,17,19-21H2,(H,36,40)
InChIKeyRCPDMHVTJCZPHM-UHFFFAOYSA-N
MW621.57 g/mol
LogP7.62
Rot. Bonds12

About N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide (PubChem CID 4668939) has the molecular formula C32H27Cl2FN4O2S and a molecular weight of 621.57 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
PubChem CID4668939
Molecular FormulaC32H27Cl2FN4O2S
Molecular Weight621.57 g/mol
Exact Mass620.12
IUPAC NameN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C32H27Cl2FN4O2S/c33-25-13-16-29(27(34)18-25)39-31(37-38-32(39)42-21-24-11-14-26(35)15-12-24)28(17-22-7-3-1-4-8-22)36-30(40)20-41-19-23-9-5-2-6-10-23/h1-16,18,28H,17,19-21H2,(H,36,40)
InChIKeyRCPDMHVTJCZPHM-UHFFFAOYSA-N
XLogP7.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
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-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 4239518
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4263795
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylsulfanylacetamide
CID 3993598
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-tert-butylurea
CID 42747040
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
CID 3968057
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
CID 42746726
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 N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide (CID 4668939) is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide is O=C(COCc1ccccc1)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide?
The InChIKey is RCPDMHVTJCZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O2S/c33-25-13-16-29(27(34)18-25)39-31(37-38-32(39)42-21-24-11-14-26(35)15-12-24)28(17-22-7-3-1-4-8-22)36-30(40)20-41-19-23-9-5-2-6-10-23/h1-16,18,28H,17,19-21H2,(H,36,40).
What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide?
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide has a molecular weight of 621.57 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 4668939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).