4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid

C12H15N3O3S — CID 66438006

IUPAC4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid
SMILESCC(C)Cn1ncnc1COc1csc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3S/c1-8(2)4-15-11(13-7-14-15)5-18-9-3-10(12(16)17)19-6-9/h3,6-8H,4-5H2,1-2H3,(H,16,17)
InChIKeyKMJSXUQEGHBNDV-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.27
Rot. Bonds6

About 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid

4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid (PubChem CID 66438006) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid
PubChem CID66438006
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid
SMILESCC(C)Cn1ncnc1COc1csc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3S/c1-8(2)4-15-11(13-7-14-15)5-18-9-3-10(12(16)17)19-6-9/h3,6-8H,4-5H2,1-2H3,(H,16,17)
InChIKeyKMJSXUQEGHBNDV-UHFFFAOYSA-N
XLogP2.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylic acid
CID 79794957
4-[(1-propan-2-ylpyrazol-3-yl)methoxy]thiophene-2-carboxylic acid
CID 66437561
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
CID 79799849
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
4-[(4-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 66436440
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 66438891
N-[[5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]-2-pyridinyl]methyl]ethanamine
CID 79782045
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]thiophene-2-carboxylic acid
CID 66439304

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid (CID 66438006) is 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid is CC(C)Cn1ncnc1COc1csc(C(=O)O)c1.
What is the InChIKey of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid?
The InChIKey is KMJSXUQEGHBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(2)4-15-11(13-7-14-15)5-18-9-3-10(12(16)17)19-6-9/h3,6-8H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid?
4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).