4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole

C17H14BrN7O — CID 50996544

IUPAC4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole
SMILESBrc1c(Oc2cc(-n3ccnc3)ncn2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C17H14BrN7O/c18-16-13(4-3-12-17(16)22-23-25(12)8-11-1-2-11)26-15-7-14(20-9-21-15)24-6-5-19-10-24/h3-7,9-11H,1-2,8H2
InChIKeyQXOOICYDGGEDTN-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.37
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole

4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole (PubChem CID 50996544) has the molecular formula C17H14BrN7O and a molecular weight of 412.25 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole
PubChem CID50996544
Molecular FormulaC17H14BrN7O
Molecular Weight412.25 g/mol
Exact Mass411.04
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole
SMILESBrc1c(Oc2cc(-n3ccnc3)ncn2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C17H14BrN7O/c18-16-13(4-3-12-17(16)22-23-25(12)8-11-1-2-11)26-15-7-14(20-9-21-15)24-6-5-19-10-24/h3-7,9-11H,1-2,8H2
InChIKeyQXOOICYDGGEDTN-UHFFFAOYSA-N
XLogP3.37
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole (CID 50996544) is 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole is Brc1c(Oc2cc(-n3ccnc3)ncn2)ccc2c1nnn2CC1CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole?
The InChIKey is QXOOICYDGGEDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7O/c18-16-13(4-3-12-17(16)22-23-25(12)8-11-1-2-11)26-15-7-14(20-9-21-15)24-6-5-19-10-24/h3-7,9-11H,1-2,8H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole has a molecular weight of 412.25 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-(6-imidazol-1-ylpyrimidin-4-yl)oxybenzotriazole is sourced from PubChem (CID 50996544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).