(2-propyl-3H-benzotriazol-1-yl) propanoate

C12H17N3O2 — CID 57209325

IUPAC(2-propyl-3H-benzotriazol-1-yl) propanoate
SMILESCCCN1Nc2ccccc2N1OC(=O)CC
InChIInChI=1S/C12H17N3O2/c1-3-9-14-13-10-7-5-6-8-11(10)15(14)17-12(16)4-2/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQTFYSYHGTICRCY-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.33
Rot. Bonds4

About (2-propyl-3H-benzotriazol-1-yl) propanoate

(2-propyl-3H-benzotriazol-1-yl) propanoate (PubChem CID 57209325) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2-propyl-3H-benzotriazol-1-yl) propanoate.

Molecular Properties

Compound Name(2-propyl-3H-benzotriazol-1-yl) propanoate
PubChem CID57209325
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2-propyl-3H-benzotriazol-1-yl) propanoate
SMILESCCCN1Nc2ccccc2N1OC(=O)CC
InChIInChI=1S/C12H17N3O2/c1-3-9-14-13-10-7-5-6-8-11(10)15(14)17-12(16)4-2/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQTFYSYHGTICRCY-UHFFFAOYSA-N
XLogP2.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-propyl-1H-benzotriazole;phosphoric acid
CID 175175146
1-(2-methyl-3H-benzotriazol-1-yl)ethanone
CID 148506661
methyl 2-(2-oxo-3-propyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10989080
2-ethoxy-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propanoic acid
CID 63779171
ethyl 2-ethyl-3-oxo-1-propyl-4H-quinoxaline-2-carboxylate
CID 132559506
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
phenyl propanoate
CID 161258381
(9-phenyl-10H-acridin-9-yl) propanoate
CID 14400641
ethyl (2Z)-2-(4-decyl-3-oxo-1H-quinoxalin-2-ylidene)acetate
CID 139052119
1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide
CID 174928411
methyl 4-(3-propyl-3,4-dihydro-2H-quinoxalin-1-yl)butanoate
CID 83513449
CID 161494205
CID 161494205

Frequently Asked Questions

What is the IUPAC name of (2-propyl-3H-benzotriazol-1-yl) propanoate?
The IUPAC name of (2-propyl-3H-benzotriazol-1-yl) propanoate (CID 57209325) is (2-propyl-3H-benzotriazol-1-yl) propanoate.
What is the SMILES notation for (2-propyl-3H-benzotriazol-1-yl) propanoate?
The canonical SMILES for (2-propyl-3H-benzotriazol-1-yl) propanoate is CCCN1Nc2ccccc2N1OC(=O)CC.
What is the InChIKey of (2-propyl-3H-benzotriazol-1-yl) propanoate?
The InChIKey is QTFYSYHGTICRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-9-14-13-10-7-5-6-8-11(10)15(14)17-12(16)4-2/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of (2-propyl-3H-benzotriazol-1-yl) propanoate?
(2-propyl-3H-benzotriazol-1-yl) propanoate has a molecular weight of 235.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-3H-benzotriazol-1-yl) propanoate is sourced from PubChem (CID 57209325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).