4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C11H7BrClN7O — CID 80878839

IUPAC4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2cc(Br)ccc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C11H7BrClN7O/c12-6-1-2-7(13)8(3-6)21-11-18-9(14)17-10(19-11)20-5-15-4-16-20/h1-5H,(H2,14,17,18,19)
InChIKeyASWRMLWUEDXNSD-UHFFFAOYSA-N
MW368.58 g/mol
LogP2.24
Rot. Bonds3

About 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80878839) has the molecular formula C11H7BrClN7O and a molecular weight of 368.58 g/mol. Its IUPAC name is 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80878839
Molecular FormulaC11H7BrClN7O
Molecular Weight368.58 g/mol
Exact Mass366.96
IUPAC Name4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(Oc2cc(Br)ccc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C11H7BrClN7O/c12-6-1-2-7(13)8(3-6)21-11-18-9(14)17-10(19-11)20-5-15-4-16-20/h1-5H,(H2,14,17,18,19)
InChIKeyASWRMLWUEDXNSD-UHFFFAOYSA-N
XLogP2.24
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.58
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80878839) is 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Nc1nc(Oc2cc(Br)ccc2Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is ASWRMLWUEDXNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN7O/c12-6-1-2-7(13)8(3-6)21-11-18-9(14)17-10(19-11)20-5-15-4-16-20/h1-5H,(H2,14,17,18,19).
What are the key properties of 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 368.58 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80878839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).