1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid

C13H15N5O3 — CID 102642507

IUPAC1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCCNC(=O)CCn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C13H15N5O3/c1-2-15-10(19)5-7-18-12(9-4-3-6-14-8-9)11(13(20)21)16-17-18/h3-4,6,8H,2,5,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyHKIYNXSLMKEYQO-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.56
Rot. Bonds6

About 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid

1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 102642507) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID102642507
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCCNC(=O)CCn1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C13H15N5O3/c1-2-15-10(19)5-7-18-12(9-4-3-6-14-8-9)11(13(20)21)16-17-18/h3-4,6,8H,2,5,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyHKIYNXSLMKEYQO-UHFFFAOYSA-N
XLogP0.56
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-[3-(methylamino)-3-oxopropyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645132
5-pyridin-3-yl-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102642421
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642392
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642471
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
5-cyclopropyl-1-[3-(ethylamino)-3-oxopropyl]triazole-4-carboxylic acid
CID 62326659
1-(oxolan-3-ylmethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642508

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid (CID 102642507) is 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid is CCNC(=O)CCn1nnc(C(=O)O)c1-c1cccnc1.
What is the InChIKey of 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is HKIYNXSLMKEYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-15-10(19)5-7-18-12(9-4-3-6-14-8-9)11(13(20)21)16-17-18/h3-4,6,8H,2,5,7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102642507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).