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

C18H19N3O5S — CID 135340149

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H19N3O5S/c1-10-8-9-14(26-10)16-19-20-18(27-11(2)17(22)23)21(16)15-12(24-3)6-5-7-13(15)25-4/h5-9,11H,1-4H3,(H,22,23)
InChIKeyQGGOJVZCGXHMCM-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.42
Rot. Bonds7

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

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 135340149) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID135340149
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C)C(=O)O)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H19N3O5S/c1-10-8-9-14(26-10)16-19-20-18(27-11(2)17(22)23)21(16)15-12(24-3)6-5-7-13(15)25-4/h5-9,11H,1-4H3,(H,22,23)
InChIKeyQGGOJVZCGXHMCM-UHFFFAOYSA-N
XLogP3.42
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.42
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]propanoic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 135340149) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1cccc(OC)c1-n1c(SC(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]propanoic acid?
The InChIKey is QGGOJVZCGXHMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-10-8-9-14(26-10)16-19-20-18(27-11(2)17(22)23)21(16)15-12(24-3)6-5-7-13(15)25-4/h5-9,11H,1-4H3,(H,22,23).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 389.43 g/mol, XLogP of 3.42, 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]propanoic acid is sourced from PubChem (CID 135340149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).