N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

C22H30N6O2S — CID 60547040

IUPACN-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCCc1noc(C(C)Sc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)n1
InChIInChI=1S/C22H30N6O2S/c1-4-19-24-21(30-27-19)15(2)31-22-26-25-20(28(22)17-10-6-5-7-11-17)14-23-16-9-8-12-18(13-16)29-3/h8-9,12-13,15,17,23H,4-7,10-11,14H2,1-3H3
InChIKeyFVEMEGNGSPZXTB-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.20
Rot. Bonds9

About N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline

N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline (PubChem CID 60547040) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
PubChem CID60547040
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
SMILESCCc1noc(C(C)Sc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)n1
InChIInChI=1S/C22H30N6O2S/c1-4-19-24-21(30-27-19)15(2)31-22-26-25-20(28(22)17-10-6-5-7-11-17)14-23-16-9-8-12-18(13-16)29-3/h8-9,12-13,15,17,23H,4-7,10-11,14H2,1-3H3
InChIKeyFVEMEGNGSPZXTB-UHFFFAOYSA-N
XLogP5.20
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40973134
N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 16578957
(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-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 9295786
5-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47020773
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
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30560601
3-ethyl-5-[1-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47020772
5-[1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 42955594
3-ethyl-5-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052353

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The IUPAC name of 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) is N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline.
What is the SMILES notation for N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The canonical SMILES for N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is CCc1noc(C(C)Sc2nnc(CNc3cccc(OC)c3)n2C2CCCCC2)n1.
What is the InChIKey of N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
The InChIKey is FVEMEGNGSPZXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-4-19-24-21(30-27-19)15(2)31-22-26-25-20(28(22)17-10-6-5-7-11-17)14-23-16-9-8-12-18(13-16)29-3/h8-9,12-13,15,17,23H,4-7,10-11,14H2,1-3H3.
What are the key properties of N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline?
N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline has a molecular weight of 442.59 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline is sourced from PubChem (CID 60547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).