5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid

C12H15N3O4S — CID 62884052

IUPAC5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H15N3O4S/c1-6(2)15-11(18)13-14-12(15)20-5-8-4-9(10(16)17)19-7(8)3/h4,6H,5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQSIUZEBOLHELGN-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.04
Rot. Bonds5

About 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid

5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 62884052) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID62884052
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C12H15N3O4S/c1-6(2)15-11(18)13-14-12(15)20-5-8-4-9(10(16)17)19-7(8)3/h4,6H,5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQSIUZEBOLHELGN-UHFFFAOYSA-N
XLogP2.04
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582745
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582175
5-methyl-4-(3-methylbutan-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 107746259
1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
CID 116630047
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 107770126
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 778140
3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80654642
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 62884052) is 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is QSIUZEBOLHELGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6(2)15-11(18)13-14-12(15)20-5-8-4-9(10(16)17)19-7(8)3/h4,6H,5H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 62884052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).