(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine

C4H8BrN3 — CID 154589289

IUPAC(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine
SMILESC[C@@H]1NNNC=C1Br
InChIInChI=1S/C4H8BrN3/c1-3-4(5)2-6-8-7-3/h2-3,6-8H,1H3/t3-/m0/s1
InChIKeyJGLKGEFWBIOUNJ-VKHMYHEASA-N
MW178.03 g/mol
LogP0.22
Rot. Bonds

About (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine

(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine (PubChem CID 154589289) has the molecular formula C4H8BrN3 and a molecular weight of 178.03 g/mol. Its IUPAC name is (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine.

Molecular Properties

Compound Name(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine
PubChem CID154589289
Molecular FormulaC4H8BrN3
Molecular Weight178.03 g/mol
Exact Mass176.99
IUPAC Name(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine
SMILESC[C@@H]1NNNC=C1Br
InChIInChI=1S/C4H8BrN3/c1-3-4(5)2-6-8-7-3/h2-3,6-8H,1H3/t3-/m0/s1
InChIKeyJGLKGEFWBIOUNJ-VKHMYHEASA-N
XLogP0.22
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine?
The IUPAC name of (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine (CID 154589289) is (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine.
What is the SMILES notation for (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine?
The canonical SMILES for (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine is C[C@@H]1NNNC=C1Br.
What is the InChIKey of (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine?
The InChIKey is JGLKGEFWBIOUNJ-VKHMYHEASA-N. The full InChI is InChI=1S/C4H8BrN3/c1-3-4(5)2-6-8-7-3/h2-3,6-8H,1H3/t3-/m0/s1.
What are the key properties of (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine?
(4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine has a molecular weight of 178.03 g/mol, XLogP of 0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-bromo-4-methyl-1,2,3,4-tetrahydrotriazine is sourced from PubChem (CID 154589289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).