5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid

C12H15N3O4S — CID 78979329

IUPAC5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCCCn1c(SC(C)c2ccc(C(=O)O)o2)n[nH]c1=O
InChIInChI=1S/C12H15N3O4S/c1-3-6-15-11(18)13-14-12(15)20-7(2)8-4-5-9(19-8)10(16)17/h4-5,7H,3,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYVORUJQBWWLBQV-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.13
Rot. Bonds6

About 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid

5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid (PubChem CID 78979329) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
PubChem CID78979329
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCCCn1c(SC(C)c2ccc(C(=O)O)o2)n[nH]c1=O
InChIInChI=1S/C12H15N3O4S/c1-3-6-15-11(18)13-14-12(15)20-7(2)8-4-5-9(19-8)10(16)17/h4-5,7H,3,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYVORUJQBWWLBQV-UHFFFAOYSA-N
XLogP2.13
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid (CID 78979329) is 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid is CCCn1c(SC(C)c2ccc(C(=O)O)o2)n[nH]c1=O.
What is the InChIKey of 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The InChIKey is YVORUJQBWWLBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-6-15-11(18)13-14-12(15)20-7(2)8-4-5-9(19-8)10(16)17/h4-5,7H,3,6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 78979329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).