5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C13H15N3O3 — CID 125444011

IUPAC5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCO[C@@H](C)c1ccc(-c2nc(C(=O)O)nn2C)cc1
InChIInChI=1S/C13H15N3O3/c1-8(19-3)9-4-6-10(7-5-9)12-14-11(13(17)18)15-16(12)2/h4-8H,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyXUOKAOAMFGCFGF-QMMMGPOBSA-N
MW261.28 g/mol
LogP1.89
Rot. Bonds4

About 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 125444011) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID125444011
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCO[C@@H](C)c1ccc(-c2nc(C(=O)O)nn2C)cc1
InChIInChI=1S/C13H15N3O3/c1-8(19-3)9-4-6-10(7-5-9)12-14-11(13(17)18)15-16(12)2/h4-8H,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyXUOKAOAMFGCFGF-QMMMGPOBSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 125446907
5-methoxy-3-[4-(1-methoxyethyl)phenyl]-1-methyl-1,2,4-triazole
CID 119073481
2-[4-(1-methoxyethyl)phenyl]-4,5,6-trimethylpyrimidine
CID 162636219
2-[4-[(1R)-1-methoxyethyl]phenyl]sulfanylacetic acid
CID 124500545
2-(4-chlorophenyl)-5-(1-methoxyethyl)-1-methylbenzimidazole
CID 10447564
5-bromo-1-methyl-1,2,4-triazole-3-carboxylic acid;hydrate
CID 110204615
1-[4-(1-methoxyethyl)phenyl]ethanone
CID 12735290
2-[4-(1-methoxyethyl)phenyl]acetic acid
CID 84618183
2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 122556535
2-[3-[(1R)-1-methoxyethyl]phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 125435471
6-chloro-5-[4-[(1S)-1-methoxyethyl]phenyl]-1H-indazole-3-carboxylic acid
CID 129408540
5-ethyl-4-[4-(1-methoxyethyl)phenyl]-1-methylpyrazole
CID 119059298

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 125444011) is 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is CO[C@@H](C)c1ccc(-c2nc(C(=O)O)nn2C)cc1.
What is the InChIKey of 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is XUOKAOAMFGCFGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(19-3)9-4-6-10(7-5-9)12-14-11(13(17)18)15-16(12)2/h4-8H,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-methoxyethyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 125444011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).