1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine

C12H13BrN6O2 — CID 79536857

IUPAC1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C12H13BrN6O2/c1-2-3-7-11(14)16-18-19(7)6-10-15-17-12(21-10)8-4-5-9(13)20-8/h4-5H,2-3,6,14H2,1H3
InChIKeyNXERASSYTFADJC-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.27
Rot. Bonds5

About 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine

1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine (PubChem CID 79536857) has the molecular formula C12H13BrN6O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine
PubChem CID79536857
Molecular FormulaC12H13BrN6O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C12H13BrN6O2/c1-2-3-7-11(14)16-18-19(7)6-10-15-17-12(21-10)8-4-5-9(13)20-8/h4-5H,2-3,6,14H2,1H3
InChIKeyNXERASSYTFADJC-UHFFFAOYSA-N
XLogP2.27
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine (CID 79536857) is 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1Cc1nnc(-c2ccc(Br)o2)o1.
What is the InChIKey of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine?
The InChIKey is NXERASSYTFADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6O2/c1-2-3-7-11(14)16-18-19(7)6-10-15-17-12(21-10)8-4-5-9(13)20-8/h4-5H,2-3,6,14H2,1H3.
What are the key properties of 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine?
1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine has a molecular weight of 353.18 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 79536857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).