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

C18H24ClN3OS — CID 21373916

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(Cl)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H24ClN3OS/c1-2-22-17(14-6-4-3-5-7-14)20-21-18(22)24-13-12-23-16-10-8-15(19)9-11-16/h8-11,14H,2-7,12-13H2,1H3
InChIKeyTUPCDZLURTZSHT-UHFFFAOYSA-N
MW365.93 g/mol
LogP5.17
Rot. Bonds7

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole (PubChem CID 21373916) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
PubChem CID21373916
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCCOc2ccc(Cl)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H24ClN3OS/c1-2-22-17(14-6-4-3-5-7-14)20-21-18(22)24-13-12-23-16-10-8-15(19)9-11-16/h8-11,14H,2-7,12-13H2,1H3
InChIKeyTUPCDZLURTZSHT-UHFFFAOYSA-N
XLogP5.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.93
LogP ≤ 55.17
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-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 41138558
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
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
2-(2-chlorophenyl)-4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 17303308
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
N-(4-chlorophenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide
CID 3253270
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17303311
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303306
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 21373808

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole (CID 21373916) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole is CCn1c(SCCOc2ccc(Cl)cc2)nnc1C1CCCCC1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole?
The InChIKey is TUPCDZLURTZSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3OS/c1-2-22-17(14-6-4-3-5-7-14)20-21-18(22)24-13-12-23-16-10-8-15(19)9-11-16/h8-11,14H,2-7,12-13H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole has a molecular weight of 365.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 21373916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).