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

C19H21N3O5S — CID 135340207

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C)(C)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H21N3O5S/c1-11-9-10-14(27-11)16-20-21-18(28-19(2,3)17(23)24)22(16)15-12(25-4)7-6-8-13(15)26-5/h6-10H,1-5H3,(H,23,24)
InChIKeyHFMXXQSQWZUJRM-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.81
Rot. Bonds7

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

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 135340207) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID135340207
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C)(C)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H21N3O5S/c1-11-9-10-14(27-11)16-20-21-18(28-19(2,3)17(23)24)22(16)15-12(25-4)7-6-8-13(15)26-5/h6-10H,1-5H3,(H,23,24)
InChIKeyHFMXXQSQWZUJRM-UHFFFAOYSA-N
XLogP3.81
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.81
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]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid (CID 135340207) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid is COc1cccc(OC)c1-n1c(SC(C)(C)C(=O)O)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]-2-methylpropanoic acid?
The InChIKey is HFMXXQSQWZUJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-11-9-10-14(27-11)16-20-21-18(28-19(2,3)17(23)24)22(16)15-12(25-4)7-6-8-13(15)26-5/h6-10H,1-5H3,(H,23,24).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 403.46 g/mol, XLogP of 3.81, 7 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]-2-methylpropanoic acid is sourced from PubChem (CID 135340207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).