1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid

C14H17N5O4 — CID 94935487

IUPAC1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
SMILESCCCOc1ccc(-c2c(C(=O)O)nnn2CC(N)=O)cc1N
InChIInChI=1S/C14H17N5O4/c1-2-5-23-10-4-3-8(6-9(10)15)13-12(14(21)22)17-18-19(13)7-11(16)20/h3-4,6H,2,5,7,15H2,1H3,(H2,16,20)(H,21,22)
InChIKeyXREBFIZBQGOTIO-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.50
Rot. Bonds7

About 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid

1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid (PubChem CID 94935487) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
PubChem CID94935487
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
SMILESCCCOc1ccc(-c2c(C(=O)O)nnn2CC(N)=O)cc1N
InChIInChI=1S/C14H17N5O4/c1-2-5-23-10-4-3-8(6-9(10)15)13-12(14(21)22)17-18-19(13)7-11(16)20/h3-4,6H,2,5,7,15H2,1H3,(H2,16,20)(H,21,22)
InChIKeyXREBFIZBQGOTIO-UHFFFAOYSA-N
XLogP0.50
TPSA146.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
CID 82207202
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
4-(3-amino-4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82225738
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
1-butyl-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 94943927
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
methyl 3-amino-4-propoxybenzoate
CID 43380309
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid (CID 94935487) is 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid is CCCOc1ccc(-c2c(C(=O)O)nnn2CC(N)=O)cc1N.
What is the InChIKey of 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is XREBFIZBQGOTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-2-5-23-10-4-3-8(6-9(10)15)13-12(14(21)22)17-18-19(13)7-11(16)20/h3-4,6H,2,5,7,15H2,1H3,(H2,16,20)(H,21,22).
What are the key properties of 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid?
1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94935487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).