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

C16H15N3O5S — CID 135340076

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OC)c1-n1c(SCC(=O)O)nnc1-c1ccco1
InChIInChI=1S/C16H15N3O5S/c1-22-10-5-3-6-11(23-2)14(10)19-15(12-7-4-8-24-12)17-18-16(19)25-9-13(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyNNUIYGGDIHSFRF-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.72
Rot. Bonds7

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

2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 135340076) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID135340076
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(OC)c1-n1c(SCC(=O)O)nnc1-c1ccco1
InChIInChI=1S/C16H15N3O5S/c1-22-10-5-3-6-11(23-2)14(10)19-15(12-7-4-8-24-12)17-18-16(19)25-9-13(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyNNUIYGGDIHSFRF-UHFFFAOYSA-N
XLogP2.72
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.72
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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 135340076) is 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(OC)c1-n1c(SCC(=O)O)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NNUIYGGDIHSFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-22-10-5-3-6-11(23-2)14(10)19-15(12-7-4-8-24-12)17-18-16(19)25-9-13(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 2.72, 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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135340076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).