5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid

C13H15N3O3 — CID 82206744

IUPAC5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1C(C)C
InChIInChI=1S/C13H15N3O3/c1-8(2)16-12(11(13(17)18)14-15-16)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3,(H,17,18)
InChIKeyLZFASBUWYLDNDB-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.23
Rot. Bonds4

About 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid

5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid (PubChem CID 82206744) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
PubChem CID82206744
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1C(C)C
InChIInChI=1S/C13H15N3O3/c1-8(2)16-12(11(13(17)18)14-15-16)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3,(H,17,18)
InChIKeyLZFASBUWYLDNDB-UHFFFAOYSA-N
XLogP2.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642660
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
6-(2-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 10923717
4-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 83645102
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 45030984

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid (CID 82206744) is 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid is COc1ccccc1-c1c(C(=O)O)nnn1C(C)C.
What is the InChIKey of 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is LZFASBUWYLDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)16-12(11(13(17)18)14-15-16)9-6-4-5-7-10(9)19-3/h4-8H,1-3H3,(H,17,18).
What are the key properties of 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid?
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82206744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).