1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid

C12H13N3O2 — CID 129494665

IUPAC1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
SMILESC[C@@H](Cc1ccccc1)n1cc(C(=O)O)nn1
InChIInChI=1S/C12H13N3O2/c1-9(7-10-5-3-2-4-6-10)15-8-11(12(16)17)13-14-15/h2-6,8-9H,7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyYTQCJJVKAAYRBJ-VIFPVBQESA-N
MW231.26 g/mol
LogP1.78
Rot. Bonds4

About 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid

1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid (PubChem CID 129494665) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
PubChem CID129494665
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
SMILESC[C@@H](Cc1ccccc1)n1cc(C(=O)O)nn1
InChIInChI=1S/C12H13N3O2/c1-9(7-10-5-3-2-4-6-10)15-8-11(12(16)17)13-14-15/h2-6,8-9H,7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyYTQCJJVKAAYRBJ-VIFPVBQESA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid
CID 140777107
benzyl 1-[bis(4-phenylmethoxycarbonyltriazol-1-yl)methyl]triazole-4-carboxylate
CID 139186683
1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55134228
1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
CID 175670693
1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
CID 82202502
4-methyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 169444011
1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62060904
2-[1-(1-phenylpropan-2-yl)tetrazol-5-yl]sulfanylacetic acid
CID 55150309
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
4-acetyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 114605284
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid (CID 129494665) is 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid is C[C@@H](Cc1ccccc1)n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is YTQCJJVKAAYRBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(7-10-5-3-2-4-6-10)15-8-11(12(16)17)13-14-15/h2-6,8-9H,7H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid?
1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 231.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 129494665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).