propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate

C14H18N4O2 — CID 82200635

IUPACpropan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-n2nncc2CCN)c1
InChIInChI=1S/C14H18N4O2/c1-10(2)20-14(19)11-4-3-5-12(8-11)18-13(6-7-15)9-16-17-18/h3-5,8-10H,6-7,15H2,1-2H3
InChIKeyRQGNEEDCYOCDCN-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.33
Rot. Bonds5

About propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate

propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate (PubChem CID 82200635) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
PubChem CID82200635
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namepropan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-n2nncc2CCN)c1
InChIInChI=1S/C14H18N4O2/c1-10(2)20-14(19)11-4-3-5-12(8-11)18-13(6-7-15)9-16-17-18/h3-5,8-10H,6-7,15H2,1-2H3
InChIKeyRQGNEEDCYOCDCN-UHFFFAOYSA-N
XLogP1.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 3-[5-(2-aminoethyl)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

propan-2-yl 3-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82228047
N-[3-[5-(2-aminoethyl)triazol-1-yl]phenyl]acetamide
CID 82199375
propan-2-yl 3-(4-carbamoyl-5-methyltriazol-1-yl)benzoate
CID 82200637
propan-2-yl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760299
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
1-(3-methoxyphenyl)-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890426
1-[3-(3-methoxyphenyl)triazol-4-yl]propan-2-one
CID 117167208
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
2-[3-(3-chlorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167260
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate (CID 82200635) is propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate is CC(C)OC(=O)c1cccc(-n2nncc2CCN)c1.
What is the InChIKey of propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate?
The InChIKey is RQGNEEDCYOCDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)20-14(19)11-4-3-5-12(8-11)18-13(6-7-15)9-16-17-18/h3-5,8-10H,6-7,15H2,1-2H3.
What are the key properties of propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate?
propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(2-aminoethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 82200635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).