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

C24H29N3O3S — CID 41361629

IUPAC(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESCOc1ccc(-c2nnc(SC[C@@H](O)c3ccccc3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C24H29N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19-20,28H,4,7-8,11-12,16H2,1-2H3/t20-/m1/s1
InChIKeyAVMMLOXFNWOKRA-HXUWFJFHSA-N
MW439.58 g/mol
LogP5.29
Rot. Bonds8

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

(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (PubChem CID 41361629) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
PubChem CID41361629
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
SMILESCOc1ccc(-c2nnc(SC[C@@H](O)c3ccccc3)n2C2CCCCC2)cc1OC
InChIInChI=1S/C24H29N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19-20,28H,4,7-8,11-12,16H2,1-2H3/t20-/m1/s1
InChIKeyAVMMLOXFNWOKRA-HXUWFJFHSA-N
XLogP5.29
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
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]-N-(3-phenylpropyl)acetamide
CID 29155486
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]-1-(2,4-dihydroxyphenyl)ethanone
CID 42967315
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]-N-(2,2,2-trifluoroethyl)acetamide
CID 2623520
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
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-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 46602161
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805909
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The IUPAC name of (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol (CID 41361629) is (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is COc1ccc(-c2nnc(SC[C@@H](O)c3ccccc3)n2C2CCCCC2)cc1OC.
What is the InChIKey of (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
The InChIKey is AVMMLOXFNWOKRA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-29-21-14-13-18(15-22(21)30-2)23-25-26-24(27(23)19-11-7-4-8-12-19)31-16-20(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19-20,28H,4,7-8,11-12,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol?
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol has a molecular weight of 439.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol is sourced from PubChem (CID 41361629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).