4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole

C17H14BrF3N4O — CID 67606630

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole
SMILESFC(F)(F)c1ccc(COc2ccc3c(nnn3CC3CC3)c2Br)nc1
InChIInChI=1S/C17H14BrF3N4O/c18-15-14(26-9-12-4-3-11(7-22-12)17(19,20)21)6-5-13-16(15)23-24-25(13)8-10-1-2-10/h3-7,10H,1-2,8-9H2
InChIKeyMHXLQEAWXMIGDF-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.60
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole (PubChem CID 67606630) has the molecular formula C17H14BrF3N4O and a molecular weight of 427.22 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole
PubChem CID67606630
Molecular FormulaC17H14BrF3N4O
Molecular Weight427.22 g/mol
Exact Mass426.03
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole
SMILESFC(F)(F)c1ccc(COc2ccc3c(nnn3CC3CC3)c2Br)nc1
InChIInChI=1S/C17H14BrF3N4O/c18-15-14(26-9-12-4-3-11(7-22-12)17(19,20)21)6-5-13-16(15)23-24-25(13)8-10-1-2-10/h3-7,10H,1-2,8-9H2
InChIKeyMHXLQEAWXMIGDF-UHFFFAOYSA-N
XLogP4.60
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole (CID 67606630) is 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole is FC(F)(F)c1ccc(COc2ccc3c(nnn3CC3CC3)c2Br)nc1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole?
The InChIKey is MHXLQEAWXMIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O/c18-15-14(26-9-12-4-3-11(7-22-12)17(19,20)21)6-5-13-16(15)23-24-25(13)8-10-1-2-10/h3-7,10H,1-2,8-9H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole has a molecular weight of 427.22 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]benzotriazole is sourced from PubChem (CID 67606630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).