4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole

C20H16BrN5O — CID 50996539

IUPAC4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole
SMILESBrc1c(Oc2nccc(-c3ccccc3)n2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C20H16BrN5O/c21-18-17(9-8-16-19(18)24-25-26(16)12-13-6-7-13)27-20-22-11-10-15(23-20)14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2
InChIKeyJTHDOFPQZGQCCA-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.85
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole

4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole (PubChem CID 50996539) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole
PubChem CID50996539
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole
SMILESBrc1c(Oc2nccc(-c3ccccc3)n2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C20H16BrN5O/c21-18-17(9-8-16-19(18)24-25-26(16)12-13-6-7-13)27-20-22-11-10-15(23-20)14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2
InChIKeyJTHDOFPQZGQCCA-UHFFFAOYSA-N
XLogP4.85
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole (CID 50996539) is 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole is Brc1c(Oc2nccc(-c3ccccc3)n2)ccc2c1nnn2CC1CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole?
The InChIKey is JTHDOFPQZGQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-18-17(9-8-16-19(18)24-25-26(16)12-13-6-7-13)27-20-22-11-10-15(23-20)14-4-2-1-3-5-14/h1-5,8-11,13H,6-7,12H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole has a molecular weight of 422.29 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-(4-phenylpyrimidin-2-yl)oxybenzotriazole is sourced from PubChem (CID 50996539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).