methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

C23H27N3O5S — CID 31524910

IUPACmethyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1
InChIInChI=1S/C23H27N3O5S/c1-28-18-10-9-15(13-19(18)29-2)21-24-25-23(26(21)16-7-5-4-6-8-16)32-14-20-17(11-12-31-20)22(27)30-3/h9-13,16H,4-8,14H2,1-3H3
InChIKeyBSAOFAFCBIZSQS-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.14
Rot. Bonds8

About methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 31524910) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID31524910
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namemethyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1
InChIInChI=1S/C23H27N3O5S/c1-28-18-10-9-15(13-19(18)29-2)21-24-25-23(26(21)16-7-5-4-6-8-16)32-14-20-17(11-12-31-20)22(27)30-3/h9-13,16H,4-8,14H2,1-3H3
InChIKeyBSAOFAFCBIZSQS-UHFFFAOYSA-N
XLogP5.14
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 71907307
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-(2,6-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-(2,2,2-trifluoroethyl)acetamide
CID 2623520
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 46602161
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 31524910) is methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1.
What is the InChIKey of methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is BSAOFAFCBIZSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-28-18-10-9-15(13-19(18)29-2)21-24-25-23(26(21)16-7-5-4-6-8-16)32-14-20-17(11-12-31-20)22(27)30-3/h9-13,16H,4-8,14H2,1-3H3.
What are the key properties of methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 31524910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).