N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

C24H30N4O2S — CID 16578957

IUPACN-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCOc1ccc(CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)cc1
InChIInChI=1S/C24H30N4O2S/c1-29-21-13-11-18(12-14-21)17-31-24-27-26-23(28(24)20-8-4-3-5-9-20)16-25-19-7-6-10-22(15-19)30-2/h6-7,10-15,20,25H,3-5,8-9,16-17H2,1-2H3
InChIKeyLYUXVHVZHBTKCW-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.70
Rot. Bonds9

About N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline (PubChem CID 16578957) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
PubChem CID16578957
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCOc1ccc(CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)cc1
InChIInChI=1S/C24H30N4O2S/c1-29-21-13-11-18(12-14-21)17-31-24-27-26-23(28(24)20-8-4-3-5-9-20)16-25-19-7-6-10-22(15-19)30-2/h6-7,10-15,20,25H,3-5,8-9,16-17H2,1-2H3
InChIKeyLYUXVHVZHBTKCW-UHFFFAOYSA-N
XLogP5.70
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline with MolForge

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Related Compounds

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-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-(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]-1-(3,4-dimethylphenyl)ethanone
CID 27271394
(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40973134
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
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
(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
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111063958

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The IUPAC name of N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline (CID 16578957) is N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.
What is the SMILES notation for N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The canonical SMILES for N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is COc1ccc(CSc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)cc1.
What is the InChIKey of N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The InChIKey is LYUXVHVZHBTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-29-21-13-11-18(12-14-21)17-31-24-27-26-23(28(24)20-8-4-3-5-9-20)16-25-19-7-6-10-22(15-19)30-2/h6-7,10-15,20,25H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline has a molecular weight of 438.60 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is sourced from PubChem (CID 16578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).