1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

C11H15N5O3 — CID 103115227

IUPAC1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCOCC(C)n1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C11H15N5O3/c1-7(6-19-3)16-10(8-4-12-15(2)5-8)9(11(17)18)13-14-16/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyCEGBYFWDDPQKCF-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.58
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115227) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115227
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCOCC(C)n1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C11H15N5O3/c1-7(6-19-3)16-10(8-4-12-15(2)5-8)9(11(17)18)13-14-16/h4-5,7H,6H2,1-3H3,(H,17,18)
InChIKeyCEGBYFWDDPQKCF-UHFFFAOYSA-N
XLogP0.58
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318
1-(1-methoxypropan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119948
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103115227) is 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is COCC(C)n1nnc(C(=O)O)c1-c1cnn(C)c1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is CEGBYFWDDPQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-7(6-19-3)16-10(8-4-12-15(2)5-8)9(11(17)18)13-14-16/h4-5,7H,6H2,1-3H3,(H,17,18).
What are the key properties of 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).