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

C27H28ClN3OS — CID 3973708

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESClc1ccccc1OCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C27H28ClN3OS/c28-24-15-6-7-16-25(24)32-17-18-33-27-30-29-26(31(27)22-12-2-1-3-13-22)19-21-11-8-10-20-9-4-5-14-23(20)21/h4-11,14-16,22H,1-3,12-13,17-19H2
InChIKeyYHWYLCNMZOWUFR-UHFFFAOYSA-N
MW478.06 g/mol
LogP7.35
Rot. Bonds8

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

3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole (PubChem CID 3973708) has the molecular formula C27H28ClN3OS and a molecular weight of 478.06 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
PubChem CID3973708
Molecular FormulaC27H28ClN3OS
Molecular Weight478.06 g/mol
Exact Mass477.16
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
SMILESClc1ccccc1OCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChIInChI=1S/C27H28ClN3OS/c28-24-15-6-7-16-25(24)32-17-18-33-27-30-29-26(31(27)22-12-2-1-3-13-22)19-21-11-8-10-20-9-4-5-14-23(20)21/h4-11,14-16,22H,1-3,12-13,17-19H2
InChIKeyYHWYLCNMZOWUFR-UHFFFAOYSA-N
XLogP7.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.06
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

4-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7895742
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2433607
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 4302193
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 3688860
(2S)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7895745
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 3410533
(3R)-3-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2464161
4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373732
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4988886
N-(tert-butylcarbamoyl)-2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4264745
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 3650689

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole (CID 3973708) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole is Clc1ccccc1OCCSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
The InChIKey is YHWYLCNMZOWUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3OS/c28-24-15-6-7-16-25(24)32-17-18-33-27-30-29-26(31(27)22-12-2-1-3-13-22)19-21-11-8-10-20-9-4-5-14-23(20)21/h4-11,14-16,22H,1-3,12-13,17-19H2.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole has a molecular weight of 478.06 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 3973708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).