1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid

C12H14N4O4 — CID 102644192

IUPAC1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCOCC(O)Cn1nnc(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C12H14N4O4/c1-20-7-8(17)6-16-11(9-4-2-3-5-13-9)10(12(18)19)14-15-16/h2-5,8,17H,6-7H2,1H3,(H,18,19)
InChIKeyORCUFSXQSRKBKU-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.05
Rot. Bonds6

About 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid

1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 102644192) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID102644192
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCOCC(O)Cn1nnc(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C12H14N4O4/c1-20-7-8(17)6-16-11(9-4-2-3-5-13-9)10(12(18)19)14-15-16/h2-5,8,17H,6-7H2,1H3,(H,18,19)
InChIKeyORCUFSXQSRKBKU-UHFFFAOYSA-N
XLogP0.05
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 103137783
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196
1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644206
1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434
(2R)-1-(2-methylphenoxy)-3-(5-pyridin-2-yltetrazol-1-yl)propan-2-ol
CID 95776103

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid (CID 102644192) is 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid is COCC(O)Cn1nnc(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is ORCUFSXQSRKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-20-7-8(17)6-16-11(9-4-2-3-5-13-9)10(12(18)19)14-15-16/h2-5,8,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).