1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine

C13H16N6OS — CID 106228706

IUPAC1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2noc(-c3ccsc3)n2)nn1
InChIInChI=1S/C13H16N6OS/c1-2-3-10(14)11-6-19(18-16-11)7-12-15-13(20-17-12)9-4-5-21-8-9/h4-6,8,10H,2-3,7,14H2,1H3
InChIKeyGYKBEPQQPWIJJM-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.24
Rot. Bonds6

About 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine

1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 106228706) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID106228706
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2noc(-c3ccsc3)n2)nn1
InChIInChI=1S/C13H16N6OS/c1-2-3-10(14)11-6-19(18-16-11)7-12-15-13(20-17-12)9-4-5-21-8-9/h4-6,8,10H,2-3,7,14H2,1H3
InChIKeyGYKBEPQQPWIJJM-UHFFFAOYSA-N
XLogP2.24
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine with MolForge

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Related Compounds

1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227525
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227723
1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 114161205
1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
CID 114420021
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 81449143
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 81449374
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229143
1-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160986
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
CID 114161233

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine (CID 106228706) is 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine is CCCC(N)c1cn(Cc2noc(-c3ccsc3)n2)nn1.
What is the InChIKey of 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is GYKBEPQQPWIJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-2-3-10(14)11-6-19(18-16-11)7-12-15-13(20-17-12)9-4-5-21-8-9/h4-6,8,10H,2-3,7,14H2,1H3.
What are the key properties of 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine?
1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 304.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106228706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).