N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide

C32H36Cl2N4OS — CID 3968057

IUPACN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C32H36Cl2N4OS/c1-22(20-32(2,3)4)17-29(39)35-27(18-23-11-7-5-8-12-23)30-36-37-31(40-21-24-13-9-6-10-14-24)38(30)28-16-15-25(33)19-26(28)34/h5-16,19,22,27H,17-18,20-21H2,1-4H3,(H,35,39)
InChIKeyVFVSUFUEMQWYIL-UHFFFAOYSA-N
MW595.64 g/mol
LogP8.73
Rot. Bonds11

About N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide (PubChem CID 3968057) has the molecular formula C32H36Cl2N4OS and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
PubChem CID3968057
Molecular FormulaC32H36Cl2N4OS
Molecular Weight595.64 g/mol
Exact Mass594.20
IUPAC NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)CC(C)(C)C
InChIInChI=1S/C32H36Cl2N4OS/c1-22(20-32(2,3)4)17-29(39)35-27(18-23-11-7-5-8-12-23)30-36-37-31(40-21-24-13-9-6-10-14-24)38(30)28-16-15-25(33)19-26(28)34/h5-16,19,22,27H,17-18,20-21H2,1-4H3,(H,35,39)
InChIKeyVFVSUFUEMQWYIL-UHFFFAOYSA-N
XLogP8.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2,2-dichloroacetamide
CID 42748700
1-benzyl-3-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3939161
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
CID 4274572
1-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4029439
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-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-bromobenzamide
CID 42746726
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 4668939
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]ethyl]-4-tert-butylbenzamide
CID 42745969
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 N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide (CID 3968057) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide is CC(CC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl)CC(C)(C)C.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide?
The InChIKey is VFVSUFUEMQWYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4OS/c1-22(20-32(2,3)4)17-29(39)35-27(18-23-11-7-5-8-12-23)30-36-37-31(40-21-24-13-9-6-10-14-24)38(30)28-16-15-25(33)19-26(28)34/h5-16,19,22,27H,17-18,20-21H2,1-4H3,(H,35,39).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide?
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide has a molecular weight of 595.64 g/mol, XLogP of 8.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 3968057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).