2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

C22H25N3O2S2 — CID 18224821

IUPAC2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(C)s2)n1C1CCCCC1
InChIInChI=1S/C22H25N3O2S2/c1-15-12-13-20(29-15)18(26)14-28-22-24-23-21(17-10-6-7-11-19(17)27-2)25(22)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3
InChIKeyALRRMIHHDKALAJ-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.80
Rot. Bonds7

About 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 18224821) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID18224821
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2ccc(C)s2)n1C1CCCCC1
InChIInChI=1S/C22H25N3O2S2/c1-15-12-13-20(29-15)18(26)14-28-22-24-23-21(17-10-6-7-11-19(17)27-2)25(22)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3
InChIKeyALRRMIHHDKALAJ-UHFFFAOYSA-N
XLogP5.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 25476542
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629082
ethyl 4-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 3280301
2-[[4-cyclopropyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 11244654
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30688864
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 8949854
(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
CID 8011591

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (CID 18224821) is 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is COc1ccccc1-c1nnc(SCC(=O)c2ccc(C)s2)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is ALRRMIHHDKALAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-15-12-13-20(29-15)18(26)14-28-22-24-23-21(17-10-6-7-11-19(17)27-2)25(22)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9,14H2,1-2H3.
What are the key properties of 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 427.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 18224821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).