5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid

C15H18N4O4 — CID 94946264

IUPAC5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
SMILESCCCNC(=O)Cn1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C15H18N4O4/c1-3-7-16-12(20)9-19-14(13(15(21)22)17-18-19)10-5-4-6-11(8-10)23-2/h4-6,8H,3,7,9H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyRQAPSQRMYLKUKT-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.18
Rot. Bonds7

About 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid

5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 94946264) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
PubChem CID94946264
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
SMILESCCCNC(=O)Cn1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C15H18N4O4/c1-3-7-16-12(20)9-19-14(13(15(21)22)17-18-19)10-5-4-6-11(8-10)23-2/h4-6,8H,3,7,9H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyRQAPSQRMYLKUKT-UHFFFAOYSA-N
XLogP1.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
2-[2-(3-methoxyphenyl)benzimidazol-1-yl]-N-propylacetamide
CID 17032912
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
2-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669128
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid (CID 94946264) is 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid is CCCNC(=O)Cn1nnc(C(=O)O)c1-c1cccc(OC)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is RQAPSQRMYLKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-3-7-16-12(20)9-19-14(13(15(21)22)17-18-19)10-5-4-6-11(8-10)23-2/h4-6,8H,3,7,9H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid?
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).