1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C22H31N3O3S — CID 7895812

IUPAC1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)C(C)(C)C)n2C2CCCCC2)cc1OC
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)19(26)14-29-21-24-23-20(25(21)16-9-7-6-8-10-16)15-11-12-17(27-4)18(13-15)28-5/h11-13,16H,6-10,14H2,1-5H3
InChIKeyXBYRKQMPPWVGFF-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.17
Rot. Bonds7

About 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 7895812) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID7895812
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)C(C)(C)C)n2C2CCCCC2)cc1OC
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)19(26)14-29-21-24-23-20(25(21)16-9-7-6-8-10-16)15-11-12-17(27-4)18(13-15)28-5/h11-13,16H,6-10,14H2,1-5H3
InChIKeyXBYRKQMPPWVGFF-UHFFFAOYSA-N
XLogP5.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2623520
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3984663
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 42967315
N-(1-cyanocyclohexyl)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30027943
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29155486
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910
4-cyclohexyl-3-(3,4-dimethoxyphenyl)-5-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1,2,4-triazole
CID 7895808
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4821185

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 7895812) is 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is COc1ccc(-c2nnc(SCC(=O)C(C)(C)C)n2C2CCCCC2)cc1OC.
What is the InChIKey of 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is XBYRKQMPPWVGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-22(2,3)19(26)14-29-21-24-23-20(25(21)16-9-7-6-8-10-16)15-11-12-17(27-4)18(13-15)28-5/h11-13,16H,6-10,14H2,1-5H3.
What are the key properties of 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 417.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 7895812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).