5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine

C8H13BrN4 — CID 130601068

IUPAC5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine
SMILESCC1(Cn2nc(N)nc2Br)CCC1
InChIInChI=1S/C8H13BrN4/c1-8(3-2-4-8)5-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12)
InChIKeyDDGMXLVUJKQWSK-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.81
Rot. Bonds2

About 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 130601068) has the molecular formula C8H13BrN4 and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine
PubChem CID130601068
Molecular FormulaC8H13BrN4
Molecular Weight245.12 g/mol
Exact Mass244.03
IUPAC Name5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine
SMILESCC1(Cn2nc(N)nc2Br)CCC1
InChIInChI=1S/C8H13BrN4/c1-8(3-2-4-8)5-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12)
InChIKeyDDGMXLVUJKQWSK-UHFFFAOYSA-N
XLogP1.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine (CID 130601068) is 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine is CC1(Cn2nc(N)nc2Br)CCC1.
What is the InChIKey of 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is DDGMXLVUJKQWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4/c1-8(3-2-4-8)5-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12).
What are the key properties of 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 245.12 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 130601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).