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

C32H27Cl2FN4O2S — CID 3911297

IUPACN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H27Cl2FN4O2S/c1-41-26-14-9-22(10-15-26)18-30(40)36-28(17-21-5-3-2-4-6-21)31-37-38-32(42-20-23-7-12-25(35)13-8-23)39(31)29-16-11-24(33)19-27(29)34/h2-16,19,28H,17-18,20H2,1H3,(H,36,40)
InChIKeyICPZVQQUBABDSN-UHFFFAOYSA-N
MW621.57 g/mol
LogP7.66
Rot. Bonds11

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 3911297) 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-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID3911297
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-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H27Cl2FN4O2S/c1-41-26-14-9-22(10-15-26)18-30(40)36-28(17-21-5-3-2-4-6-21)31-37-38-32(42-20-23-7-12-25(35)13-8-23)39(31)29-16-11-24(33)19-27(29)34/h2-16,19,28H,17-18,20H2,1H3,(H,36,40)
InChIKeyICPZVQQUBABDSN-UHFFFAOYSA-N
XLogP7.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 57.66
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-phenylmethoxyacetamide
CID 4668939
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dichloroacetamide
CID 42748700
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
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
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
CID 3968057
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4263795
4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
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-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide (CID 3911297) is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide.
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-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(F)cc3)n2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is ICPZVQQUBABDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O2S/c1-41-26-14-9-22(10-15-26)18-30(40)36-28(17-21-5-3-2-4-6-21)31-37-38-32(42-20-23-7-12-25(35)13-8-23)39(31)29-16-11-24(33)19-27(29)34/h2-16,19,28H,17-18,20H2,1H3,(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-(4-methoxyphenyl)acetamide?
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 621.57 g/mol, XLogP of 7.66, 11 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3911297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).