1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

C12H17N5O3 — CID 103115105

IUPAC1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCOCCCn1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C12H17N5O3/c1-3-20-6-4-5-17-11(9-7-13-16(2)8-9)10(12(18)19)14-15-17/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyVGOONQNIWXDOBD-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.80
Rot. Bonds7

About 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115105) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115105
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCCOCCCn1nnc(C(=O)O)c1-c1cnn(C)c1
InChIInChI=1S/C12H17N5O3/c1-3-20-6-4-5-17-11(9-7-13-16(2)8-9)10(12(18)19)14-15-17/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyVGOONQNIWXDOBD-UHFFFAOYSA-N
XLogP0.80
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102646370
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
5-(difluoromethyl)-1-(3-ethoxypropyl)triazole-4-carboxylic acid
CID 102644469
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103115105) is 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is CCOCCCn1nnc(C(=O)O)c1-c1cnn(C)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is VGOONQNIWXDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-3-20-6-4-5-17-11(9-7-13-16(2)8-9)10(12(18)19)14-15-17/h7-8H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).