triazol-1-yl 3-phenylbutanoate

C12H13N3O2 — CID 174754212

IUPACtriazol-1-yl 3-phenylbutanoate
SMILESCC(CC(=O)On1ccnn1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-10(11-5-3-2-4-6-11)9-12(16)17-15-8-7-13-14-15/h2-8,10H,9H2,1H3
InChIKeyIQIMEKSPTFKZDJ-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.43
Rot. Bonds4

About triazol-1-yl 3-phenylbutanoate

triazol-1-yl 3-phenylbutanoate (PubChem CID 174754212) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is triazol-1-yl 3-phenylbutanoate.

Molecular Properties

Compound Nametriazol-1-yl 3-phenylbutanoate
PubChem CID174754212
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Nametriazol-1-yl 3-phenylbutanoate
SMILESCC(CC(=O)On1ccnn1)c1ccccc1
InChIInChI=1S/C12H13N3O2/c1-10(11-5-3-2-4-6-11)9-12(16)17-15-8-7-13-14-15/h2-8,10H,9H2,1H3
InChIKeyIQIMEKSPTFKZDJ-UHFFFAOYSA-N
XLogP1.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

ethenyl (3R)-3-phenylbutanoate
CID 10487918
[2-oxo-2-(4-phenylphenyl)ethyl] (3S)-3-phenylbutanoate
CID 7228115
(3S)-3-phenylbutanoate
CID 6950118
N-methoxy-N-methyl-3-phenylbutanamide
CID 22612044
2-[(2-methylpropan-2-yl)oxy]ethyl 3-phenylbutanoate
CID 160511208
1-[(1S)-1-phenylethyl]triazole
CID 175706857
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
1,1'-biphenyl;N-methoxy-3-phenylbutanamide
CID 144913601
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107

Frequently Asked Questions

What is the IUPAC name of triazol-1-yl 3-phenylbutanoate?
The IUPAC name of triazol-1-yl 3-phenylbutanoate (CID 174754212) is triazol-1-yl 3-phenylbutanoate.
What is the SMILES notation for triazol-1-yl 3-phenylbutanoate?
The canonical SMILES for triazol-1-yl 3-phenylbutanoate is CC(CC(=O)On1ccnn1)c1ccccc1.
What is the InChIKey of triazol-1-yl 3-phenylbutanoate?
The InChIKey is IQIMEKSPTFKZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-10(11-5-3-2-4-6-11)9-12(16)17-15-8-7-13-14-15/h2-8,10H,9H2,1H3.
What are the key properties of triazol-1-yl 3-phenylbutanoate?
triazol-1-yl 3-phenylbutanoate has a molecular weight of 231.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triazol-1-yl 3-phenylbutanoate is sourced from PubChem (CID 174754212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).