N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide

C50H52Cl3FN8O3S2 — CID 161291353

IUPACN-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
SMILESCOCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1.O=C(CCCCc1nnc(SCc2ccccc2F)n1-c1cccc(Cl)c1)NCc1ccccc1
InChIInChI=1S/C27H26ClFN4OS.C23H26Cl2N4O2S/c28-22-12-8-13-23(17-22)33-25(31-32-27(33)35-19-21-11-4-5-14-24(21)29)15-6-7-16-26(34)30-18-20-9-2-1-3-10-20;1-31-13-12-26-22(30)11-3-2-10-21-27-28-23(29(21)20-9-5-8-19(25)15-20)32-16-17-6-4-7-18(24)14-17/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,34);4-9,14-15H,2-3,10-13,16H2,1H3,(H,26,30)
InChIKeyVGJQEECXTFIILW-UHFFFAOYSA-N
MW1002.51 g/mol
LogP11.72
Rot. Bonds23

About N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide

N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide (PubChem CID 161291353) has the molecular formula C50H52Cl3FN8O3S2 and a molecular weight of 1002.51 g/mol. Its IUPAC name is N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide.

Molecular Properties

Compound NameN-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
PubChem CID161291353
Molecular FormulaC50H52Cl3FN8O3S2
Molecular Weight1002.51 g/mol
Exact Mass1000.27
IUPAC NameN-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
SMILESCOCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1.O=C(CCCCc1nnc(SCc2ccccc2F)n1-c1cccc(Cl)c1)NCc1ccccc1
InChIInChI=1S/C27H26ClFN4OS.C23H26Cl2N4O2S/c28-22-12-8-13-23(17-22)33-25(31-32-27(33)35-19-21-11-4-5-14-24(21)29)15-6-7-16-26(34)30-18-20-9-2-1-3-10-20;1-31-13-12-26-22(30)11-3-2-10-21-27-28-23(29(21)20-9-5-8-19(25)15-20)32-16-17-6-4-7-18(24)14-17/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,34);4-9,14-15H,2-3,10-13,16H2,1H3,(H,26,30)
InChIKeyVGJQEECXTFIILW-UHFFFAOYSA-N
XLogP11.72
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.51
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide with MolForge

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Related Compounds

5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
CID 10127641
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
CID 67560055
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide?
The IUPAC name of N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide (CID 161291353) is N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide.
What is the SMILES notation for N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide?
The canonical SMILES for N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide is COCCNC(=O)CCCCc1nnc(SCc2cccc(Cl)c2)n1-c1cccc(Cl)c1.O=C(CCCCc1nnc(SCc2ccccc2F)n1-c1cccc(Cl)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide?
The InChIKey is VGJQEECXTFIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4OS.C23H26Cl2N4O2S/c28-22-12-8-13-23(17-22)33-25(31-32-27(33)35-19-21-11-4-5-14-24(21)29)15-6-7-16-26(34)30-18-20-9-2-1-3-10-20;1-31-13-12-26-22(30)11-3-2-10-21-27-28-23(29(21)20-9-5-8-19(25)15-20)32-16-17-6-4-7-18(24)14-17/h1-5,8-14,17H,6-7,15-16,18-19H2,(H,30,34);4-9,14-15H,2-3,10-13,16H2,1H3,(H,26,30).
What are the key properties of N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide?
N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide has a molecular weight of 1002.51 g/mol, XLogP of 11.72, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide is sourced from PubChem (CID 161291353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).