1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine

C11H15BrN4O — CID 79548181

IUPAC1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1ccc(Br)o1
InChIInChI=1S/C11H15BrN4O/c1-11(2,3)9-10(13)14-15-16(9)6-7-4-5-8(12)17-7/h4-5H,6,13H2,1-3H3
InChIKeyFOMAJLDCEOJWCZ-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.56
Rot. Bonds2

About 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine

1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine (PubChem CID 79548181) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine
PubChem CID79548181
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1ccc(Br)o1
InChIInChI=1S/C11H15BrN4O/c1-11(2,3)9-10(13)14-15-16(9)6-7-4-5-8(12)17-7/h4-5H,6,13H2,1-3H3
InChIKeyFOMAJLDCEOJWCZ-UHFFFAOYSA-N
XLogP2.56
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine (CID 79548181) is 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine is CC(C)(C)c1c(N)nnn1Cc1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine?
The InChIKey is FOMAJLDCEOJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-11(2,3)9-10(13)14-15-16(9)6-7-4-5-8(12)17-7/h4-5H,6,13H2,1-3H3.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine?
1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine has a molecular weight of 299.17 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine is sourced from PubChem (CID 79548181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).