2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid

C20H23N3O5S — CID 135340204

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C(=O)O)C(C)C)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H23N3O5S/c1-11(2)17(19(24)25)29-20-22-21-18(15-10-9-12(3)28-15)23(20)16-13(26-4)7-6-8-14(16)27-5/h6-11,17H,1-5H3,(H,24,25)
InChIKeyZERXSTCYHCQDRE-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.05
Rot. Bonds8

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid (PubChem CID 135340204) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid
PubChem CID135340204
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C(=O)O)C(C)C)nnc1-c1ccc(C)o1
InChIInChI=1S/C20H23N3O5S/c1-11(2)17(19(24)25)29-20-22-21-18(15-10-9-12(3)28-15)23(20)16-13(26-4)7-6-8-14(16)27-5/h6-11,17H,1-5H3,(H,24,25)
InChIKeyZERXSTCYHCQDRE-UHFFFAOYSA-N
XLogP4.05
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid (CID 135340204) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid is COc1cccc(OC)c1-n1c(SC(C(=O)O)C(C)C)nnc1-c1ccc(C)o1.
What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid?
The InChIKey is ZERXSTCYHCQDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11(2)17(19(24)25)29-20-22-21-18(15-10-9-12(3)28-15)23(20)16-13(26-4)7-6-8-14(16)27-5/h6-11,17H,1-5H3,(H,24,25).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid has a molecular weight of 417.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 135340204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).