5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine

C4H7BrN4O — CID 122714684

IUPAC5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine
SMILESCOCn1nc(Br)nc1N
InChIInChI=1S/C4H7BrN4O/c1-10-2-9-4(6)7-3(5)8-9/h2H2,1H3,(H2,6,7,8)
InChIKeyXCNWUIHOFUOSGV-UHFFFAOYSA-N
MW207.03 g/mol
LogP0.23
Rot. Bonds2

About 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine

5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 122714684) has the molecular formula C4H7BrN4O and a molecular weight of 207.03 g/mol. Its IUPAC name is 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine
PubChem CID122714684
Molecular FormulaC4H7BrN4O
Molecular Weight207.03 g/mol
Exact Mass205.98
IUPAC Name5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine
SMILESCOCn1nc(Br)nc1N
InChIInChI=1S/C4H7BrN4O/c1-10-2-9-4(6)7-3(5)8-9/h2H2,1H3,(H2,6,7,8)
InChIKeyXCNWUIHOFUOSGV-UHFFFAOYSA-N
XLogP0.23
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.03
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine (CID 122714684) is 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine is COCn1nc(Br)nc1N.
What is the InChIKey of 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is XCNWUIHOFUOSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrN4O/c1-10-2-9-4(6)7-3(5)8-9/h2H2,1H3,(H2,6,7,8).
What are the key properties of 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine?
5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 207.03 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 122714684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).