2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C25H31N5O2S — CID 4878707

IUPAC2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C2CCCCC2)c1
InChIInChI=1S/C25H31N5O2S/c1-18-11-13-19(14-12-18)27-24(31)17-33-25-29-28-23(30(25)21-8-4-3-5-9-21)16-26-20-7-6-10-22(15-20)32-2/h6-7,10-15,21,26H,3-5,8-9,16-17H2,1-2H3,(H,27,31)
InChIKeyRKRUUUAYTBJCNP-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.44
Rot. Bonds9

About 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 4878707) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID4878707
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C2CCCCC2)c1
InChIInChI=1S/C25H31N5O2S/c1-18-11-13-19(14-12-18)27-24(31)17-33-25-29-28-23(30(25)21-8-4-3-5-9-21)16-26-20-7-6-10-22(15-20)32-2/h6-7,10-15,21,26H,3-5,8-9,16-17H2,1-2H3,(H,27,31)
InChIKeyRKRUUUAYTBJCNP-UHFFFAOYSA-N
XLogP5.44
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30560601
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 27271394
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 30560439
N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 16578957
(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40973134
N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 9295786
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
(2R)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 26965775
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213001
N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326
ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
CID 8629051
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 4878707) is 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2C2CCCCC2)c1.
What is the InChIKey of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is RKRUUUAYTBJCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-18-11-13-19(14-12-18)27-24(31)17-33-25-29-28-23(30(25)21-8-4-3-5-9-21)16-26-20-7-6-10-22(15-20)32-2/h6-7,10-15,21,26H,3-5,8-9,16-17H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).