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

C19H27N3OS — CID 21373808

IUPAC3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1ccc(C)c(OCCSc2nnc(C3CCCCC3)n2C)c1
InChIInChI=1S/C19H27N3OS/c1-14-9-10-15(2)17(13-14)23-11-12-24-19-21-20-18(22(19)3)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12H2,1-3H3
InChIKeyWDOMYEBWNLPDOE-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.65
Rot. Bonds6

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

3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 21373808) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID21373808
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1ccc(C)c(OCCSc2nnc(C3CCCCC3)n2C)c1
InChIInChI=1S/C19H27N3OS/c1-14-9-10-15(2)17(13-14)23-11-12-24-19-21-20-18(22(19)3)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12H2,1-3H3
InChIKeyWDOMYEBWNLPDOE-UHFFFAOYSA-N
XLogP4.65
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 21373909
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
N-cyclohexyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495812
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 51237315
3-[(3S)-1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 129403708
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154909145
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
CID 21373916
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
N-cyclopentyl-2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469328

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 21373808) is 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is Cc1ccc(C)c(OCCSc2nnc(C3CCCCC3)n2C)c1.
What is the InChIKey of 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is WDOMYEBWNLPDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-9-10-15(2)17(13-14)23-11-12-24-19-21-20-18(22(19)3)16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12H2,1-3H3.
What are the key properties of 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 345.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 21373808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).