2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

C18H20N4O5S — CID 135340223

IUPAC2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)ccnc1OC)C(=O)O
InChIInChI=1S/C18H20N4O5S/c1-5-13(17(23)24)28-18-21-20-15(12-7-6-10(2)27-12)22(18)14-11(25-3)8-9-19-16(14)26-4/h6-9,13H,5H2,1-4H3,(H,23,24)
InChIKeyWUOXVHVFKNSICD-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.20
Rot. Bonds8

About 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (PubChem CID 135340223) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
PubChem CID135340223
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid
SMILESCCC(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)ccnc1OC)C(=O)O
InChIInChI=1S/C18H20N4O5S/c1-5-13(17(23)24)28-18-21-20-15(12-7-6-10(2)27-12)22(18)14-11(25-3)8-9-19-16(14)26-4/h6-9,13H,5H2,1-4H3,(H,23,24)
InChIKeyWUOXVHVFKNSICD-UHFFFAOYSA-N
XLogP3.20
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid (CID 135340223) is 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is CCC(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)ccnc1OC)C(=O)O.
What is the InChIKey of 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
The InChIKey is WUOXVHVFKNSICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-5-13(17(23)24)28-18-21-20-15(12-7-6-10(2)27-12)22(18)14-11(25-3)8-9-19-16(14)26-4/h6-9,13H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid?
2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid has a molecular weight of 404.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 135340223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).