2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H15N5O3S — CID 115991774

IUPAC2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nn(C)cc1Cn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H15N5O3S/c1-3-8-7(4-15(2)14-8)5-16-10(19)12-13-11(16)20-6-9(17)18/h4H,3,5-6H2,1-2H3,(H,12,19)(H,17,18)
InChIKeyLRORBAWLWAJSFT-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.09
Rot. Bonds6

About 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115991774) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115991774
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nn(C)cc1Cn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C11H15N5O3S/c1-3-8-7(4-15(2)14-8)5-16-10(19)12-13-11(16)20-6-9(17)18/h4H,3,5-6H2,1-2H3,(H,12,19)(H,17,18)
InChIKeyLRORBAWLWAJSFT-UHFFFAOYSA-N
XLogP0.09
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[[4-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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6-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1H-pyrimidine-2,4-dione
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1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoro-6-hydroxypyrimidine-2,4-dione
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2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[5-(3-ethyl-1-methylpyrazol-4-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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3-(2-oxopentylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 62883784
2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115991774) is 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nn(C)cc1Cn1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LRORBAWLWAJSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-3-8-7(4-15(2)14-8)5-16-10(19)12-13-11(16)20-6-9(17)18/h4H,3,5-6H2,1-2H3,(H,12,19)(H,17,18).
What are the key properties of 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115991774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).