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

C24H23N3O5S — CID 135340078

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(Cc2ccccc2)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C24H23N3O5S/c1-15-12-13-19(32-15)22-25-26-24(27(22)21-17(30-2)10-7-11-18(21)31-3)33-20(23(28)29)14-16-8-5-4-6-9-16/h4-13,20H,14H2,1-3H3,(H,28,29)
InChIKeyJNTYJMVAIQFWPG-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.64
Rot. Bonds9

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

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid (PubChem CID 135340078) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid
PubChem CID135340078
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(Cc2ccccc2)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C24H23N3O5S/c1-15-12-13-19(32-15)22-25-26-24(27(22)21-17(30-2)10-7-11-18(21)31-3)33-20(23(28)29)14-16-8-5-4-6-9-16/h4-13,20H,14H2,1-3H3,(H,28,29)
InChIKeyJNTYJMVAIQFWPG-UHFFFAOYSA-N
XLogP4.64
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.64
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-phenylpropanoic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid (CID 135340078) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic 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-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid is COc1cccc(OC)c1-n1c(SC(Cc2ccccc2)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]-3-phenylpropanoic acid?
The InChIKey is JNTYJMVAIQFWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-15-12-13-19(32-15)22-25-26-24(27(22)21-17(30-2)10-7-11-18(21)31-3)33-20(23(28)29)14-16-8-5-4-6-9-16/h4-13,20H,14H2,1-3H3,(H,28,29).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanoic acid has a molecular weight of 465.53 g/mol, XLogP of 4.64, 9 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-phenylpropanoic acid is sourced from PubChem (CID 135340078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).