4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

C18H25N3O2S — CID 21373732

IUPAC4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCOc1ccccc1OCCSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C18H25N3O2S/c1-14-19-20-18(21(14)15-8-4-3-5-9-15)24-13-12-23-17-11-7-6-10-16(17)22-2/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3
InChIKeyVLRVKVOUNWZPJC-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.27
Rot. Bonds7

About 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 21373732) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID21373732
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCOc1ccccc1OCCSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C18H25N3O2S/c1-14-19-20-18(21(14)15-8-4-3-5-9-15)24-13-12-23-17-11-7-6-10-16(17)22-2/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3
InChIKeyVLRVKVOUNWZPJC-UHFFFAOYSA-N
XLogP4.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373727
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 4965471
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
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 3973708
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7042763
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18224821
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 41037394
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (CID 21373732) is 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is COc1ccccc1OCCSc1nnc(C)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is VLRVKVOUNWZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-19-20-18(21(14)15-8-4-3-5-9-15)24-13-12-23-17-11-7-6-10-16(17)22-2/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 347.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 21373732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).