4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide

C27H26ClFN4OS — CID 59856044

IUPAC4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccccc1CSc1nnc(CCCC(=O)NCc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H26ClFN4OS/c1-19-6-2-3-7-21(19)18-35-27-32-31-25(33(27)24-9-4-8-22(28)16-24)10-5-11-26(34)30-17-20-12-14-23(29)15-13-20/h2-4,6-9,12-16H,5,10-11,17-18H2,1H3,(H,30,34)
InChIKeyCPCVCIALXSSGIP-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.30
Rot. Bonds10

About 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide

4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 59856044) has the molecular formula C27H26ClFN4OS and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID59856044
Molecular FormulaC27H26ClFN4OS
Molecular Weight509.05 g/mol
Exact Mass508.15
IUPAC Name4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccccc1CSc1nnc(CCCC(=O)NCc2ccc(F)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C27H26ClFN4OS/c1-19-6-2-3-7-21(19)18-35-27-32-31-25(33(27)24-9-4-8-22(28)16-24)10-5-11-26(34)30-17-20-12-14-23(29)15-13-20/h2-4,6-9,12-16H,5,10-11,17-18H2,1H3,(H,30,34)
InChIKeyCPCVCIALXSSGIP-UHFFFAOYSA-N
XLogP6.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59855948
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
N-benzyl-4-[4-(3-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butanamide
CID 142257174
5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
CID 89220869
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]dodecanamide
CID 5144503
3-[4-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpropanamide
CID 10216629
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
CID 42439896

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide (CID 59856044) is 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide is Cc1ccccc1CSc1nnc(CCCC(=O)NCc2ccc(F)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is CPCVCIALXSSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4OS/c1-19-6-2-3-7-21(19)18-35-27-32-31-25(33(27)24-9-4-8-22(28)16-24)10-5-11-26(34)30-17-20-12-14-23(29)15-13-20/h2-4,6-9,12-16H,5,10-11,17-18H2,1H3,(H,30,34).
What are the key properties of 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide?
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 509.05 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 59856044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).