1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid

C9H10N4O2 — CID 136995797

IUPAC1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1cc[nH]c1
InChIInChI=1S/C9H10N4O2/c1-2-13-8(6-3-4-10-5-6)7(9(14)15)11-12-13/h3-5,10H,2H2,1H3,(H,14,15)
InChIKeyNIWYFEICLQLYFK-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.99
Rot. Bonds3

About 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid

1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid (PubChem CID 136995797) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
PubChem CID136995797
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1cc[nH]c1
InChIInChI=1S/C9H10N4O2/c1-2-13-8(6-3-4-10-5-6)7(9(14)15)11-12-13/h3-5,10H,2H2,1H3,(H,14,15)
InChIKeyNIWYFEICLQLYFK-UHFFFAOYSA-N
XLogP0.99
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
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CID 82205223
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
CID 82207202
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid (CID 136995797) is 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1-c1cc[nH]c1.
What is the InChIKey of 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid?
The InChIKey is NIWYFEICLQLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-13-8(6-3-4-10-5-6)7(9(14)15)11-12-13/h3-5,10H,2H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid?
1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 136995797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).