2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H17N3O3S — CID 115392809

IUPAC2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1ccc(CC)o1
InChIInChI=1S/C13H17N3O3S/c1-3-7-16-12(10-6-5-9(4-2)19-10)14-15-13(16)20-8-11(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeySPPJWKUQWYMQAB-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.69
Rot. Bonds7

About 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392809) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392809
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1-c1ccc(CC)o1
InChIInChI=1S/C13H17N3O3S/c1-3-7-16-12(10-6-5-9(4-2)19-10)14-15-13(16)20-8-11(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeySPPJWKUQWYMQAB-UHFFFAOYSA-N
XLogP2.69
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(5-ethylfuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391826
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
2-[[5-(3,5-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392773
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102810809
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[5-(5-chlorofuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106688255
2-[[5-(2,3-difluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392828
2-[[5-(3-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107097508
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
2-[[5-(2-chloro-4-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392740
2-[[5-(5-methyl-1H-pyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392753
2-[[5-(2-chloro-5-hydroxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106502417

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392809) is 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1-c1ccc(CC)o1.
What is the InChIKey of 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SPPJWKUQWYMQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-7-16-12(10-6-5-9(4-2)19-10)14-15-13(16)20-8-11(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-ethylfuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).