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

C12H17N5O3 — CID 103115139

IUPAC5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
SMILESCC(C)OCCn1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C12H17N5O3/c1-8(2)20-5-4-17-11(9-6-13-16(3)7-9)10(12(18)19)14-15-17/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyJSEFTKAIQLRGQU-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.80
Rot. Bonds6

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

5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid (PubChem CID 103115139) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
PubChem CID103115139
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
SMILESCC(C)OCCn1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C12H17N5O3/c1-8(2)20-5-4-17-11(9-6-13-16(3)7-9)10(12(18)19)14-15-17/h6-8H,4-5H2,1-3H3,(H,18,19)
InChIKeyJSEFTKAIQLRGQU-UHFFFAOYSA-N
XLogP0.80
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102646370
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid (CID 103115139) is 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid is CC(C)OCCn1nnc(C(=O)O)c1-c1cnn(C)c1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid?
The InChIKey is JSEFTKAIQLRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-8(2)20-5-4-17-11(9-6-13-16(3)7-9)10(12(18)19)14-15-17/h6-8H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).