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

C31H34Cl2N4OS — CID 4274572

IUPACN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2N4OS/c1-3-5-16-24(4-2)30(38)34-27(19-22-12-8-6-9-13-22)29-35-36-31(39-21-23-14-10-7-11-15-23)37(29)28-18-17-25(32)20-26(28)33/h6-15,17-18,20,24,27H,3-5,16,19,21H2,1-2H3,(H,34,38)
InChIKeyPSVIXLUAIWBCSI-UHFFFAOYSA-N
MW581.61 g/mol
LogP8.48
Rot. Bonds13

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

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide (PubChem CID 4274572) has the molecular formula C31H34Cl2N4OS and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
PubChem CID4274572
Molecular FormulaC31H34Cl2N4OS
Molecular Weight581.61 g/mol
Exact Mass580.18
IUPAC NameN-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C31H34Cl2N4OS/c1-3-5-16-24(4-2)30(38)34-27(19-22-12-8-6-9-13-22)29-35-36-31(39-21-23-14-10-7-11-15-23)37(29)28-18-17-25(32)20-26(28)33/h6-15,17-18,20,24,27H,3-5,16,19,21H2,1-2H3,(H,34,38)
InChIKeyPSVIXLUAIWBCSI-UHFFFAOYSA-N
XLogP8.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide with MolForge

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Related Compounds

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
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
CID 3302431
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]-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
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
CID 42745950
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]decanamide
CID 42745985
1-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-fluorophenyl)urea
CID 5116392
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 N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide (CID 4274572) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide is CCCCC(CC)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide?
The InChIKey is PSVIXLUAIWBCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4OS/c1-3-5-16-24(4-2)30(38)34-27(19-22-12-8-6-9-13-22)29-35-36-31(39-21-23-14-10-7-11-15-23)37(29)28-18-17-25(32)20-26(28)33/h6-15,17-18,20,24,27H,3-5,16,19,21H2,1-2H3,(H,34,38).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide?
N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-ethylhexanamide has a molecular weight of 581.61 g/mol, XLogP of 8.48, 13 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]-2-ethylhexanamide is sourced from PubChem (CID 4274572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).