5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid

C13H15N3O3 — CID 82204829

IUPAC5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C13H15N3O3/c1-3-7-16-12(11(13(17)18)14-15-16)9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLSCLMICBMCVZKO-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.06
Rot. Bonds5

About 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid

5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 82204829) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
PubChem CID82204829
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1cccc(OC)c1
InChIInChI=1S/C13H15N3O3/c1-3-7-16-12(11(13(17)18)14-15-16)9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyLSCLMICBMCVZKO-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
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
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid (CID 82204829) is 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1-c1cccc(OC)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is LSCLMICBMCVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-7-16-12(11(13(17)18)14-15-16)9-5-4-6-10(8-9)19-2/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid?
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).