1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone

C17H15BrN4O2 — CID 50996542

IUPAC1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
SMILESCC(=O)c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H15BrN4O2/c1-10(23)16-14(3-2-8-19-16)24-13-7-6-12-17(15(13)18)20-21-22(12)9-11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3
InChIKeyAIOBIPCLMGJVKB-UHFFFAOYSA-N
MW387.24 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone

1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone (PubChem CID 50996542) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
PubChem CID50996542
Molecular FormulaC17H15BrN4O2
Molecular Weight387.24 g/mol
Exact Mass386.04
IUPAC Name1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
SMILESCC(=O)c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H15BrN4O2/c1-10(23)16-14(3-2-8-19-16)24-13-7-6-12-17(15(13)18)20-21-22(12)9-11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3
InChIKeyAIOBIPCLMGJVKB-UHFFFAOYSA-N
XLogP3.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone (CID 50996542) is 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone is CC(=O)c1ncccc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is AIOBIPCLMGJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-10(23)16-14(3-2-8-19-16)24-13-7-6-12-17(15(13)18)20-21-22(12)9-11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3.
What are the key properties of 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone?
1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 387.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 50996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).