[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate

C17H15N3O2 — CID 39954822

IUPAC[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-13(14-5-3-2-4-6-14)22-17(21)15-7-9-16(10-8-15)20-12-18-11-19-20/h2-13H,1H3/t13-/m0/s1
InChIKeyGKMAXESPSPQLSN-ZDUSSCGKSA-N
MW293.33 g/mol
LogP3.19
Rot. Bonds4

About [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate

[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 39954822) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID39954822
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-13(14-5-3-2-4-6-14)22-17(21)15-7-9-16(10-8-15)20-12-18-11-19-20/h2-13H,1H3/t13-/m0/s1
InChIKeyGKMAXESPSPQLSN-ZDUSSCGKSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
CID 97235298
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 135930529
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 47009369
1-phenylethyl benzoate
CID 174857426
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
CID 99795614
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
CID 51256987
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
N-[2-(diethylamino)-2-phenylethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 18167141
1-pyridin-3-ylethyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 154749513

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 39954822) is [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is GKMAXESPSPQLSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-13(14-5-3-2-4-6-14)22-17(21)15-7-9-16(10-8-15)20-12-18-11-19-20/h2-13H,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 293.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 39954822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).