3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol

C9H13BrN4O — CID 168973522

IUPAC3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol
SMILESCc1nc(NC2CC(C)(O)C2)nnc1Br
InChIInChI=1S/C9H13BrN4O/c1-5-7(10)13-14-8(11-5)12-6-3-9(2,15)4-6/h6,15H,3-4H2,1-2H3,(H,11,12,14)
InChIKeyJEUBTAKCLWDAGG-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.27
Rot. Bonds2

About 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol

3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol (PubChem CID 168973522) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol
PubChem CID168973522
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol
SMILESCc1nc(NC2CC(C)(O)C2)nnc1Br
InChIInChI=1S/C9H13BrN4O/c1-5-7(10)13-14-8(11-5)12-6-3-9(2,15)4-6/h6,15H,3-4H2,1-2H3,(H,11,12,14)
InChIKeyJEUBTAKCLWDAGG-UHFFFAOYSA-N
XLogP1.27
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol (CID 168973522) is 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol is Cc1nc(NC2CC(C)(O)C2)nnc1Br.
What is the InChIKey of 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol?
The InChIKey is JEUBTAKCLWDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-5-7(10)13-14-8(11-5)12-6-3-9(2,15)4-6/h6,15H,3-4H2,1-2H3,(H,11,12,14).
What are the key properties of 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol?
3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol has a molecular weight of 273.13 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-5-methyl-1,2,4-triazin-3-yl)amino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 168973522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).