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

C29H30N4OS — CID 4274591

IUPACN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C2CC2)cc1
InChIInChI=1S/C29H30N4OS/c1-20-11-15-25(16-12-20)33-27(31-32-29(33)35-19-23-10-6-7-21(2)17-23)26(30-28(34)24-13-14-24)18-22-8-4-3-5-9-22/h3-12,15-17,24,26H,13-14,18-19H2,1-2H3,(H,30,34)
InChIKeyXBFWDYHZKIUJSP-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.99
Rot. Bonds9

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

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide (PubChem CID 4274591) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
PubChem CID4274591
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC NameN-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C2CC2)cc1
InChIInChI=1S/C29H30N4OS/c1-20-11-15-25(16-12-20)33-27(31-32-29(33)35-19-23-10-6-7-21(2)17-23)26(30-28(34)24-13-14-24)18-22-8-4-3-5-9-22/h3-12,15-17,24,26H,13-14,18-19H2,1-2H3,(H,30,34)
InChIKeyXBFWDYHZKIUJSP-UHFFFAOYSA-N
XLogP5.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 3998040
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 N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide (CID 4274591) is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)C2CC2)cc1.
What is the InChIKey of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide?
The InChIKey is XBFWDYHZKIUJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-20-11-15-25(16-12-20)33-27(31-32-29(33)35-19-23-10-6-7-21(2)17-23)26(30-28(34)24-13-14-24)18-22-8-4-3-5-9-22/h3-12,15-17,24,26H,13-14,18-19H2,1-2H3,(H,30,34).
What are the key properties of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide?
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide has a molecular weight of 482.65 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 4274591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).