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

C33H32N4OS — CID 3391188

IUPACN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2C(Cc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C33H32N4OS/c1-25-17-20-29(21-18-25)37-32(35-36-33(37)39-24-28-15-9-4-10-16-28)30(23-27-13-7-3-8-14-27)34-31(38)22-19-26-11-5-2-6-12-26/h2-18,20-21,30H,19,22-24H2,1H3,(H,34,38)
InChIKeyYIUAPZMMWIVUFW-UHFFFAOYSA-N
MW532.71 g/mol
LogP6.90
Rot. Bonds11

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

N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide (PubChem CID 3391188) has the molecular formula C33H32N4OS and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
PubChem CID3391188
Molecular FormulaC33H32N4OS
Molecular Weight532.71 g/mol
Exact Mass532.23
IUPAC NameN-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
SMILESCc1ccc(-n2c(SCc3ccccc3)nnc2C(Cc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C33H32N4OS/c1-25-17-20-29(21-18-25)37-32(35-36-33(37)39-24-28-15-9-4-10-16-28)30(23-27-13-7-3-8-14-27)34-31(38)22-19-26-11-5-2-6-12-26/h2-18,20-21,30H,19,22-24H2,1H3,(H,34,38)
InChIKeyYIUAPZMMWIVUFW-UHFFFAOYSA-N
XLogP6.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3679475
2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 3998040
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 42746767
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
CID 4274591
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-[(1S)-1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-cyanophenyl)urea
CID 98426007
1-(3,4-dichlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659336
3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 5019085
1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
1-(3-chloro-4-methylphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659352

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide?
The IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide (CID 3391188) is N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide is Cc1ccc(-n2c(SCc3ccccc3)nnc2C(Cc2ccccc2)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide?
The InChIKey is YIUAPZMMWIVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4OS/c1-25-17-20-29(21-18-25)37-32(35-36-33(37)39-24-28-15-9-4-10-16-28)30(23-27-13-7-3-8-14-27)34-31(38)22-19-26-11-5-2-6-12-26/h2-18,20-21,30H,19,22-24H2,1H3,(H,34,38).
What are the key properties of N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide?
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide has a molecular weight of 532.71 g/mol, XLogP of 6.90, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide is sourced from PubChem (CID 3391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).