2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide

C30H34N4OS — CID 3998040

IUPAC2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H34N4OS/c1-21-14-16-25(17-15-21)34-27(32-33-29(34)36-20-24-13-9-10-22(2)18-24)26(31-28(35)30(3,4)5)19-23-11-7-6-8-12-23/h6-18,26H,19-20H2,1-5H3,(H,31,35)
InChIKeyKDQNWAHWUNHTOL-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.62
Rot. Bonds8

About 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide

2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide (PubChem CID 3998040) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
PubChem CID3998040
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC Name2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C30H34N4OS/c1-21-14-16-25(17-15-21)34-27(32-33-29(34)36-20-24-13-9-10-22(2)18-24)26(31-28(35)30(3,4)5)19-23-11-7-6-8-12-23/h6-18,26H,19-20H2,1-5H3,(H,31,35)
InChIKeyKDQNWAHWUNHTOL-UHFFFAOYSA-N
XLogP6.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
CID 4274591
1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3679475
1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 5019085
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188
2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 5027128
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(3-methoxyphenyl)urea
CID 3893592
1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42747035
4-chloro-N-[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 98418240
4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4206266

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide (CID 3998040) is 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
The InChIKey is KDQNWAHWUNHTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-21-14-16-25(17-15-21)34-27(32-33-29(34)36-20-24-13-9-10-22(2)18-24)26(31-28(35)30(3,4)5)19-23-11-7-6-8-12-23/h6-18,26H,19-20H2,1-5H3,(H,31,35).
What are the key properties of 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide?
2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide has a molecular weight of 498.70 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide is sourced from PubChem (CID 3998040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).