4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H10BrN7O — CID 80866982

IUPAC4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(Oc2cccc(Br)c2)nc(-n2cncn2)n1
InChIInChI=1S/C12H10BrN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-3-8(13)5-9/h2-7H,1H3,(H,14,17,18,19)
InChIKeyRKKUFYSXSQOSMI-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.05
Rot. Bonds4

About 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80866982) has the molecular formula C12H10BrN7O and a molecular weight of 348.16 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80866982
Molecular FormulaC12H10BrN7O
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCNc1nc(Oc2cccc(Br)c2)nc(-n2cncn2)n1
InChIInChI=1S/C12H10BrN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-3-8(13)5-9/h2-7H,1H3,(H,14,17,18,19)
InChIKeyRKKUFYSXSQOSMI-UHFFFAOYSA-N
XLogP2.05
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-iodophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80875114
4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
4-(2-bromophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 115503709
N-methyl-4-(thiophen-2-ylmethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873050
4-(3-ethylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80846676
N-methyl-4-(1,2,4-triazol-1-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazin-2-amine
CID 80877877
4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873486
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
N-methyl-4-(2-methylcyclohexyl)oxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80844946
4-(3-cyclopropylpyrazol-1-yl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80840951
2-N-(3-bromophenyl)-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80736723
4-chloro-N-(3-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868168

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80866982) is 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CNc1nc(Oc2cccc(Br)c2)nc(-n2cncn2)n1.
What is the InChIKey of 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is RKKUFYSXSQOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN7O/c1-14-10-17-11(20-7-15-6-16-20)19-12(18-10)21-9-4-2-3-8(13)5-9/h2-7H,1H3,(H,14,17,18,19).
What are the key properties of 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 348.16 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80866982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).