3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

C19H27N3OS — CID 21373909

IUPAC3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(C)cc2)nnc1C1CCCCC1
InChIInChI=1S/C19H27N3OS/c1-3-22-18(16-7-5-4-6-8-16)20-21-19(22)24-14-13-23-17-11-9-15(2)10-12-17/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyWMYIBPQHUPDICP-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.83
Rot. Bonds7

About 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 21373909) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID21373909
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(C)cc2)nnc1C1CCCCC1
InChIInChI=1S/C19H27N3OS/c1-3-22-18(16-7-5-4-6-8-16)20-21-19(22)24-14-13-23-17-11-9-15(2)10-12-17/h9-12,16H,3-8,13-14H2,1-2H3
InChIKeyWMYIBPQHUPDICP-UHFFFAOYSA-N
XLogP4.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.83
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-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
CID 21373916
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 21373808
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 162038754
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
CID 78885687

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole (CID 21373909) is 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is CCn1c(SCCOc2ccc(C)cc2)nnc1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is WMYIBPQHUPDICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-22-18(16-7-5-4-6-8-16)20-21-19(22)24-14-13-23-17-11-9-15(2)10-12-17/h9-12,16H,3-8,13-14H2,1-2H3.
What are the key properties of 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole?
3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 345.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 21373909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).