4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol

C15H16BrN5O — CID 133380991

IUPAC4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol
SMILESCCN(Cc1cc(Br)ccc1O)c1cc(C)nc2ncnn12
InChIInChI=1S/C15H16BrN5O/c1-3-20(8-11-7-12(16)4-5-13(11)22)14-6-10(2)19-15-17-9-18-21(14)15/h4-7,9,22H,3,8H2,1-2H3
InChIKeyDIUCVSANSSULFZ-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.93
Rot. Bonds4

About 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol

4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol (PubChem CID 133380991) has the molecular formula C15H16BrN5O and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol
PubChem CID133380991
Molecular FormulaC15H16BrN5O
Molecular Weight362.23 g/mol
Exact Mass361.05
IUPAC Name4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol
SMILESCCN(Cc1cc(Br)ccc1O)c1cc(C)nc2ncnn12
InChIInChI=1S/C15H16BrN5O/c1-3-20(8-11-7-12(16)4-5-13(11)22)14-6-10(2)19-15-17-9-18-21(14)15/h4-7,9,22H,3,8H2,1-2H3
InChIKeyDIUCVSANSSULFZ-UHFFFAOYSA-N
XLogP2.93
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol (CID 133380991) is 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol is CCN(Cc1cc(Br)ccc1O)c1cc(C)nc2ncnn12.
What is the InChIKey of 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol?
The InChIKey is DIUCVSANSSULFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O/c1-3-20(8-11-7-12(16)4-5-13(11)22)14-6-10(2)19-15-17-9-18-21(14)15/h4-7,9,22H,3,8H2,1-2H3.
What are the key properties of 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol?
4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol has a molecular weight of 362.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol is sourced from PubChem (CID 133380991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).