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

C11H15N5O3S — CID 116630047

IUPAC1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
SMILESCC(C)n1c(SCc2c(C(=O)O)cnn2C)n[nH]c1=O
InChIInChI=1S/C11H15N5O3S/c1-6(2)16-10(19)13-14-11(16)20-5-8-7(9(17)18)4-12-15(8)3/h4,6H,5H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyGPXCMMNJCHERSI-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.88
Rot. Bonds5

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

1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid (PubChem CID 116630047) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
PubChem CID116630047
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid
SMILESCC(C)n1c(SCc2c(C(=O)O)cnn2C)n[nH]c1=O
InChIInChI=1S/C11H15N5O3S/c1-6(2)16-10(19)13-14-11(16)20-5-8-7(9(17)18)4-12-15(8)3/h4,6H,5H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyGPXCMMNJCHERSI-UHFFFAOYSA-N
XLogP0.88
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid (CID 116630047) is 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid is CC(C)n1c(SCc2c(C(=O)O)cnn2C)n[nH]c1=O.
What is the InChIKey of 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
The InChIKey is GPXCMMNJCHERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-6(2)16-10(19)13-14-11(16)20-5-8-7(9(17)18)4-12-15(8)3/h4,6H,5H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).