1-(benzotriazol-1-yl)propyl benzoate

C16H15N3O2 — CID 3780036

IUPAC1-(benzotriazol-1-yl)propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c1-2-15(21-16(20)12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)17-18-19/h3-11,15H,2H2,1H3
InChIKeyMCYKJWLSAUXDSH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.20
Rot. Bonds4

About 1-(benzotriazol-1-yl)propyl benzoate

1-(benzotriazol-1-yl)propyl benzoate (PubChem CID 3780036) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)propyl benzoate.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)propyl benzoate
PubChem CID3780036
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-(benzotriazol-1-yl)propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c1-2-15(21-16(20)12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)17-18-19/h3-11,15H,2H2,1H3
InChIKeyMCYKJWLSAUXDSH-UHFFFAOYSA-N
XLogP3.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
1-[3-(benzotriazol-1-yl)-1,3-dimethoxypropyl]benzotriazole
CID 3427901
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
[3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 24850095
[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
CID 102178691
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)propyl benzoate?
The IUPAC name of 1-(benzotriazol-1-yl)propyl benzoate (CID 3780036) is 1-(benzotriazol-1-yl)propyl benzoate.
What is the SMILES notation for 1-(benzotriazol-1-yl)propyl benzoate?
The canonical SMILES for 1-(benzotriazol-1-yl)propyl benzoate is CCC(OC(=O)c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)propyl benzoate?
The InChIKey is MCYKJWLSAUXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-15(21-16(20)12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)17-18-19/h3-11,15H,2H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)propyl benzoate?
1-(benzotriazol-1-yl)propyl benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)propyl benzoate is sourced from PubChem (CID 3780036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).