4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole

C15H14BrN5O — CID 67608354

IUPAC4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole
SMILESBrc1c(OCc2ncccn2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C15H14BrN5O/c16-14-12(22-9-13-17-6-1-7-18-13)5-4-11-15(14)19-20-21(11)8-10-2-3-10/h1,4-7,10H,2-3,8-9H2
InChIKeySNJWTWAGLLRVPA-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.97
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole (PubChem CID 67608354) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole
PubChem CID67608354
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole
SMILESBrc1c(OCc2ncccn2)ccc2c1nnn2CC1CC1
InChIInChI=1S/C15H14BrN5O/c16-14-12(22-9-13-17-6-1-7-18-13)5-4-11-15(14)19-20-21(11)8-10-2-3-10/h1,4-7,10H,2-3,8-9H2
InChIKeySNJWTWAGLLRVPA-UHFFFAOYSA-N
XLogP2.97
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.97
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-(pyrimidin-2-ylmethoxy)benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole (CID 67608354) is 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole is Brc1c(OCc2ncccn2)ccc2c1nnn2CC1CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole?
The InChIKey is SNJWTWAGLLRVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c16-14-12(22-9-13-17-6-1-7-18-13)5-4-11-15(14)19-20-21(11)8-10-2-3-10/h1,4-7,10H,2-3,8-9H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole has a molecular weight of 360.22 g/mol, XLogP of 2.97, 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-(pyrimidin-2-ylmethoxy)benzotriazole is sourced from PubChem (CID 67608354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).