2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

C26H32N4O2S — CID 27271394

IUPAC2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCOc1cccc(NCc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)c1
InChIInChI=1S/C26H32N4O2S/c1-18-12-13-20(14-19(18)2)24(31)17-33-26-29-28-25(30(26)22-9-5-4-6-10-22)16-27-21-8-7-11-23(15-21)32-3/h7-8,11-15,22,27H,4-6,9-10,16-17H2,1-3H3
InChIKeyBNFBPNGQDDHDQX-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.00
Rot. Bonds9

About 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone

2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 27271394) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID27271394
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
SMILESCOc1cccc(NCc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)c1
InChIInChI=1S/C26H32N4O2S/c1-18-12-13-20(14-19(18)2)24(31)17-33-26-29-28-25(30(26)22-9-5-4-6-10-22)16-27-21-8-7-11-23(15-21)32-3/h7-8,11-15,22,27H,4-6,9-10,16-17H2,1-3H3
InChIKeyBNFBPNGQDDHDQX-UHFFFAOYSA-N
XLogP6.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 30560439
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4878707
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30560601
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
(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-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 60547040
ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629082
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 24524082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone (CID 27271394) is 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone is COc1cccc(NCc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2C2CCCCC2)c1.
What is the InChIKey of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is BNFBPNGQDDHDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-18-12-13-20(14-19(18)2)24(31)17-33-26-29-28-25(30(26)22-9-5-4-6-10-22)16-27-21-8-7-11-23(15-21)32-3/h7-8,11-15,22,27H,4-6,9-10,16-17H2,1-3H3.
What are the key properties of 2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone?
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 464.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 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]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 27271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).