2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid

C12H15N3O3S — CID 58012022

IUPAC2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)Cn1c(-c2ccsc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C12H15N3O3S/c1-8(2)5-14-11(9-3-4-19-7-9)13-15(12(14)18)6-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyRXPZRKMAIZEVNE-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.51
Rot. Bonds5

About 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid

2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid (PubChem CID 58012022) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid
PubChem CID58012022
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid
SMILESCC(C)Cn1c(-c2ccsc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C12H15N3O3S/c1-8(2)5-14-11(9-3-4-19-7-9)13-15(12(14)18)6-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyRXPZRKMAIZEVNE-UHFFFAOYSA-N
XLogP1.51
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide
CID 70733954
4-(2-methylpropyl)-2-[2-oxo-4-(2-phenylphenyl)butyl]-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 162123997
2-(5-ethyl-3-thiophen-3-ylpyrazol-1-yl)acetic acid
CID 121211968
ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58011923
2-(2-oxo-4-thiophen-3-yl-1,3-thiazol-3-yl)acetic acid
CID 62090846
1-(2-methylpropyl)-3-thiophen-3-ylpyrazol-5-amine
CID 121214181
2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid
CID 175150985
2-(4-thiophen-3-ylpyrazol-1-yl)acetic acid
CID 121213998
2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-(4-thiophen-3-yltriazol-1-yl)acetic acid
CID 91972722
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 70755597
N-methyl-2-(5-thiophen-3-yltetrazol-1-yl)acetamide
CID 146134384

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid (CID 58012022) is 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid is CC(C)Cn1c(-c2ccsc2)nn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is RXPZRKMAIZEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(2)5-14-11(9-3-4-19-7-9)13-15(12(14)18)6-10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid?
2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 58012022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).