1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

C13H15N3O5 — CID 82210196

IUPAC1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1CC(O)CO
InChIInChI=1S/C13H15N3O5/c1-21-10-5-3-2-4-9(10)12-11(13(19)20)14-15-16(12)6-8(18)7-17/h2-5,8,17-18H,6-7H2,1H3,(H,19,20)
InChIKeySRXACIDBQKIHQR-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.01
Rot. Bonds6

About 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 82210196) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID82210196
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccccc1-c1c(C(=O)O)nnn1CC(O)CO
InChIInChI=1S/C13H15N3O5/c1-21-10-5-3-2-4-9(10)12-11(13(19)20)14-15-16(12)6-8(18)7-17/h2-5,8,17-18H,6-7H2,1H3,(H,19,20)
InChIKeySRXACIDBQKIHQR-UHFFFAOYSA-N
XLogP0.01
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642660
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
[1-ethyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82207271
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (CID 82210196) is 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is COc1ccccc1-c1c(C(=O)O)nnn1CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is SRXACIDBQKIHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-10-5-3-2-4-9(10)12-11(13(19)20)14-15-16(12)6-8(18)7-17/h2-5,8,17-18H,6-7H2,1H3,(H,19,20).
What are the key properties of 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82210196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).